Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1300,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.190321
Epoch 1
Validation prc-auc = 0.335817
Epoch 2
Validation prc-auc = 0.416780
Epoch 3
Validation prc-auc = 0.249417
Epoch 4
Loss = 6.7170e-01, PNorm = 42.3305, GNorm = 3.1677, lr_0 = 6.5000e-04
Validation prc-auc = 0.235171
Epoch 5
Validation prc-auc = 0.138005
Epoch 6
Validation prc-auc = 0.131833
Epoch 7
Validation prc-auc = 0.225760
Epoch 8
Validation prc-auc = 0.375354
Epoch 9
Loss = 4.3791e-01, PNorm = 42.4331, GNorm = 2.1507, lr_0 = 9.9743e-04
Validation prc-auc = 0.400760
Epoch 10
Validation prc-auc = 0.404928
Epoch 11
Validation prc-auc = 0.297736
Epoch 12
Validation prc-auc = 0.133702
Epoch 13
Validation prc-auc = 0.186703
Epoch 14
Loss = 6.1266e-01, PNorm = 42.5593, GNorm = 11.8973, lr_0 = 9.8890e-04
Validation prc-auc = 0.380425
Epoch 15
Validation prc-auc = 0.376187
Epoch 16
Validation prc-auc = 0.398970
Epoch 17
Validation prc-auc = 0.380569
Epoch 18
Validation prc-auc = 0.342870
Epoch 19
Loss = 5.8081e-01, PNorm = 42.6557, GNorm = 9.8672, lr_0 = 9.8045e-04
Validation prc-auc = 0.276648
Epoch 20
Validation prc-auc = 0.179664
Epoch 21
Validation prc-auc = 0.310308
Epoch 22
Validation prc-auc = 0.341166
Epoch 23
Validation prc-auc = 0.325692
Epoch 24
Loss = 3.4562e-01, PNorm = 42.7461, GNorm = 6.3069, lr_0 = 9.7207e-04
Validation prc-auc = 0.328642
Epoch 25
Validation prc-auc = 0.345145
Epoch 26
Validation prc-auc = 0.334899
Epoch 27
Validation prc-auc = 0.310454
Epoch 28
Validation prc-auc = 0.326971
Epoch 29
Loss = 3.0485e-01, PNorm = 42.8193, GNorm = 5.2091, lr_0 = 9.6376e-04
Validation prc-auc = 0.275584
Epoch 30
Validation prc-auc = 0.272374
Epoch 31
Validation prc-auc = 0.252375
Epoch 32
Validation prc-auc = 0.212424
Epoch 33
Validation prc-auc = 0.179217
Epoch 34
Loss = 3.1241e-01, PNorm = 42.8866, GNorm = 5.5322, lr_0 = 9.5552e-04
Validation prc-auc = 0.197257
Epoch 35
Validation prc-auc = 0.240079
Epoch 36
Validation prc-auc = 0.293257
Epoch 37
Validation prc-auc = 0.296835
Epoch 38
Validation prc-auc = 0.311557
Epoch 39
Loss = 3.5376e-01, PNorm = 42.9540, GNorm = 3.5230, lr_0 = 9.4735e-04
Validation prc-auc = 0.302848
Epoch 40
Validation prc-auc = 0.249682
Epoch 41
Validation prc-auc = 0.222246
Epoch 42
Validation prc-auc = 0.249984
Epoch 43
Validation prc-auc = 0.249123
Epoch 44
Loss = 3.3436e-01, PNorm = 43.0231, GNorm = 4.4350, lr_0 = 9.3925e-04
Validation prc-auc = 0.263631
Epoch 45
Validation prc-auc = 0.273892
Epoch 46
Validation prc-auc = 0.283339
Epoch 47
Validation prc-auc = 0.264062
Epoch 48
Validation prc-auc = 0.263121
Epoch 49
Loss = 2.0372e-01, PNorm = 43.0859, GNorm = 2.1282, lr_0 = 9.3122e-04
Validation prc-auc = 0.238533
Epoch 50
Validation prc-auc = 0.268650
Epoch 51
Validation prc-auc = 0.305877
Epoch 52
Validation prc-auc = 0.316258
Epoch 53
Validation prc-auc = 0.307779
Epoch 54
Loss = 3.4186e-01, PNorm = 43.1513, GNorm = 3.9788, lr_0 = 9.2326e-04
Validation prc-auc = 0.299194
Epoch 55
Validation prc-auc = 0.325708
Epoch 56
Validation prc-auc = 0.175640
Epoch 57
Validation prc-auc = 0.362683
Epoch 58
Validation prc-auc = 0.323950
Epoch 59
Loss = 3.1428e-01, PNorm = 43.2239, GNorm = 5.0536, lr_0 = 9.1537e-04
Validation prc-auc = 0.322500
Epoch 60
Validation prc-auc = 0.371992
Epoch 61
Validation prc-auc = 0.368130
Epoch 62
Validation prc-auc = 0.345248
Epoch 63
Validation prc-auc = 0.267528
Epoch 64
Loss = 1.7203e-01, PNorm = 43.3055, GNorm = 3.4468, lr_0 = 9.0754e-04
Validation prc-auc = 0.261246
Epoch 65
Validation prc-auc = 0.257196
Epoch 66
Validation prc-auc = 0.250688
Epoch 67
Validation prc-auc = 0.255778
Epoch 68
Validation prc-auc = 0.275887
Epoch 69
Loss = 1.8308e-01, PNorm = 43.3765, GNorm = 1.5670, lr_0 = 8.9978e-04
Validation prc-auc = 0.263755
Epoch 70
Validation prc-auc = 0.252865
Epoch 71
Validation prc-auc = 0.225174
Epoch 72
Validation prc-auc = 0.193786
Epoch 73
Validation prc-auc = 0.184679
Epoch 74
Loss = 1.9936e-01, PNorm = 43.4381, GNorm = 3.2036, lr_0 = 8.9209e-04
Validation prc-auc = 0.181198
Epoch 75
Validation prc-auc = 0.210912
Epoch 76
Validation prc-auc = 0.293258
Epoch 77
Validation prc-auc = 0.365818
Epoch 78
Validation prc-auc = 0.354293
Epoch 79
Loss = 2.7771e-01, PNorm = 43.5029, GNorm = 5.0337, lr_0 = 8.8447e-04
Validation prc-auc = 0.366033
Epoch 80
Validation prc-auc = 0.329134
Epoch 81
Validation prc-auc = 0.240248
Epoch 82
Validation prc-auc = 0.203227
Epoch 83
Validation prc-auc = 0.207003
Epoch 84
Loss = 1.8274e-01, PNorm = 43.5638, GNorm = 6.6391, lr_0 = 8.7691e-04
Validation prc-auc = 0.232245
Epoch 85
Validation prc-auc = 0.283206
Epoch 86
Validation prc-auc = 0.326455
Epoch 87
Validation prc-auc = 0.334379
Epoch 88
Validation prc-auc = 0.329142
Epoch 89
Loss = 1.6361e-01, PNorm = 43.6207, GNorm = 1.4891, lr_0 = 8.6941e-04
Validation prc-auc = 0.372214
Epoch 90
Validation prc-auc = 0.326473
Epoch 91
Validation prc-auc = 0.309592
Epoch 92
Validation prc-auc = 0.267160
Epoch 93
Validation prc-auc = 0.212403
Epoch 94
Loss = 1.6797e-01, PNorm = 43.6746, GNorm = 1.5816, lr_0 = 8.6198e-04
Validation prc-auc = 0.276360
Epoch 95
Validation prc-auc = 0.312111
Epoch 96
Validation prc-auc = 0.298952
Epoch 97
Validation prc-auc = 0.291938
Epoch 98
Validation prc-auc = 0.293793
Epoch 99
Loss = 1.6674e-01, PNorm = 43.7318, GNorm = 1.5091, lr_0 = 8.5461e-04
Validation prc-auc = 0.285812
Epoch 100
Validation prc-auc = 0.293396
Epoch 101
Validation prc-auc = 0.253970
Epoch 102
Validation prc-auc = 0.251912
Epoch 103
Validation prc-auc = 0.254785
Epoch 104
Loss = 9.6383e-02, PNorm = 43.7873, GNorm = 1.9241, lr_0 = 8.4730e-04
Validation prc-auc = 0.229784
Epoch 105
Validation prc-auc = 0.226416
Epoch 106
Validation prc-auc = 0.211102
Epoch 107
Validation prc-auc = 0.212566
Epoch 108
Validation prc-auc = 0.225552
Epoch 109
Loss = 1.8510e-01, PNorm = 43.8369, GNorm = 2.1142, lr_0 = 8.4006e-04
Validation prc-auc = 0.275288
Epoch 110
Validation prc-auc = 0.281768
Epoch 111
Validation prc-auc = 0.215255
Epoch 112
Validation prc-auc = 0.217022
Epoch 113
Validation prc-auc = 0.317724
Epoch 114
Loss = 2.3029e-01, PNorm = 43.8909, GNorm = 5.3435, lr_0 = 8.3288e-04
Validation prc-auc = 0.329508
Epoch 115
Validation prc-auc = 0.327456
Epoch 116
Validation prc-auc = 0.332092
Epoch 117
Validation prc-auc = 0.340325
Epoch 118
Validation prc-auc = 0.325596
Epoch 119
Loss = 1.1372e-01, PNorm = 43.9475, GNorm = 0.5430, lr_0 = 8.2576e-04
Validation prc-auc = 0.293951
Epoch 120
Validation prc-auc = 0.268304
Epoch 121
Validation prc-auc = 0.209094
Epoch 122
Validation prc-auc = 0.207093
Epoch 123
Validation prc-auc = 0.207698
Epoch 124
Loss = 1.7984e-01, PNorm = 44.0032, GNorm = 4.5835, lr_0 = 8.1870e-04
Validation prc-auc = 0.203953
Epoch 125
Validation prc-auc = 0.203880
Epoch 126
Validation prc-auc = 0.257130
Epoch 127
Validation prc-auc = 0.244299
Epoch 128
Validation prc-auc = 0.254525
Epoch 129
Loss = 1.3574e-01, PNorm = 44.0587, GNorm = 3.4483, lr_0 = 8.1170e-04
Validation prc-auc = 0.280464
Epoch 130
Validation prc-auc = 0.348633
Epoch 131
Validation prc-auc = 0.372809
Epoch 132
Validation prc-auc = 0.356922
Epoch 133
Validation prc-auc = 0.320065
Epoch 134
Loss = 8.8399e-02, PNorm = 44.1157, GNorm = 1.1189, lr_0 = 8.0476e-04
Validation prc-auc = 0.315088
Epoch 135
Validation prc-auc = 0.272065
Epoch 136
Validation prc-auc = 0.290381
Epoch 137
Validation prc-auc = 0.304527
Epoch 138
Validation prc-auc = 0.309706
Epoch 139
Loss = 1.8667e-01, PNorm = 44.1782, GNorm = 3.5226, lr_0 = 7.9788e-04
Validation prc-auc = 0.360610
Epoch 140
Validation prc-auc = 0.331765
Epoch 141
Validation prc-auc = 0.364919
Epoch 142
Validation prc-auc = 0.313450
Epoch 143
Validation prc-auc = 0.289207
Epoch 144
Loss = 1.3586e-01, PNorm = 44.2478, GNorm = 2.6308, lr_0 = 7.9106e-04
Validation prc-auc = 0.285305
Epoch 145
Validation prc-auc = 0.282989
Epoch 146
Validation prc-auc = 0.321796
Epoch 147
Validation prc-auc = 0.323894
Epoch 148
Validation prc-auc = 0.322804
Epoch 149
Loss = 1.3655e-01, PNorm = 44.3065, GNorm = 3.7403, lr_0 = 7.8430e-04
Validation prc-auc = 0.307247
Epoch 150
Validation prc-auc = 0.290066
Epoch 151
Validation prc-auc = 0.273245
Epoch 152
Validation prc-auc = 0.269521
Epoch 153
Validation prc-auc = 0.215755
Epoch 154
Loss = 1.3317e-01, PNorm = 44.3560, GNorm = 2.3292, lr_0 = 7.7759e-04
Validation prc-auc = 0.264760
Epoch 155
Validation prc-auc = 0.267015
Epoch 156
Validation prc-auc = 0.275165
Epoch 157
Validation prc-auc = 0.291825
Epoch 158
Validation prc-auc = 0.303528
Epoch 159
Loss = 6.6032e-02, PNorm = 44.3991, GNorm = 1.3697, lr_0 = 7.7095e-04
Validation prc-auc = 0.319921
Epoch 160
Validation prc-auc = 0.272553
Epoch 161
Validation prc-auc = 0.248552
Epoch 162
Validation prc-auc = 0.182333
Epoch 163
Validation prc-auc = 0.236880
Epoch 164
Loss = 1.4073e-01, PNorm = 44.4388, GNorm = 2.5235, lr_0 = 7.6436e-04
Validation prc-auc = 0.262301
Epoch 165
Validation prc-auc = 0.271935
Epoch 166
Validation prc-auc = 0.306479
Epoch 167
Validation prc-auc = 0.323582
Epoch 168
Validation prc-auc = 0.320657
Epoch 169
Loss = 7.8099e-02, PNorm = 44.4829, GNorm = 2.6790, lr_0 = 7.5782e-04
Validation prc-auc = 0.297913
Epoch 170
Validation prc-auc = 0.232973
Epoch 171
Validation prc-auc = 0.229148
Epoch 172
Validation prc-auc = 0.269809
Epoch 173
Validation prc-auc = 0.269148
Epoch 174
Loss = 1.3730e-01, PNorm = 44.5253, GNorm = 0.9889, lr_0 = 7.5134e-04
Validation prc-auc = 0.267362
Epoch 175
Validation prc-auc = 0.278343
Epoch 176
Validation prc-auc = 0.271232
Epoch 177
Validation prc-auc = 0.267658
Epoch 178
Validation prc-auc = 0.280924
Epoch 179
Loss = 1.6153e-01, PNorm = 44.5694, GNorm = 4.1566, lr_0 = 7.4492e-04
Validation prc-auc = 0.284688
Epoch 180
Validation prc-auc = 0.288270
Epoch 181
Validation prc-auc = 0.300839
Epoch 182
Validation prc-auc = 0.324358
Epoch 183
Validation prc-auc = 0.335968
Epoch 184
Loss = 1.7697e-01, PNorm = 44.6124, GNorm = 3.3032, lr_0 = 7.3855e-04
Validation prc-auc = 0.339678
Epoch 185
Validation prc-auc = 0.367448
Epoch 186
Validation prc-auc = 0.363445
Epoch 187
Validation prc-auc = 0.321398
Epoch 188
Validation prc-auc = 0.316661
Epoch 189
Loss = 1.1325e-01, PNorm = 44.6581, GNorm = 2.5440, lr_0 = 7.3224e-04
Validation prc-auc = 0.351800
Epoch 190
Validation prc-auc = 0.307005
Epoch 191
Validation prc-auc = 0.285895
Epoch 192
Validation prc-auc = 0.258622
Epoch 193
Validation prc-auc = 0.241126
Epoch 194
Loss = 1.1824e-01, PNorm = 44.7077, GNorm = 1.5481, lr_0 = 7.2598e-04
Validation prc-auc = 0.173992
Epoch 195
Validation prc-auc = 0.233561
Epoch 196
Validation prc-auc = 0.248958
Epoch 197
Validation prc-auc = 0.299626
Epoch 198
Validation prc-auc = 0.336460
Epoch 199
Loss = 1.1332e-01, PNorm = 44.7545, GNorm = 4.5712, lr_0 = 7.1977e-04
Validation prc-auc = 0.337776
Epoch 200
Validation prc-auc = 0.337025
Epoch 201
Validation prc-auc = 0.312207
Epoch 202
Validation prc-auc = 0.296536
Epoch 203
Validation prc-auc = 0.281379
Epoch 204
Loss = 1.0808e-01, PNorm = 44.7959, GNorm = 2.2485, lr_0 = 7.1362e-04
Validation prc-auc = 0.287645
Epoch 205
Validation prc-auc = 0.304791
Epoch 206
Validation prc-auc = 0.326128
Epoch 207
Validation prc-auc = 0.323067
Epoch 208
Validation prc-auc = 0.298392
Epoch 209
Loss = 5.5072e-02, PNorm = 44.8330, GNorm = 0.7110, lr_0 = 7.0752e-04
Validation prc-auc = 0.284330
Epoch 210
Validation prc-auc = 0.288241
Epoch 211
Validation prc-auc = 0.283831
Epoch 212
Validation prc-auc = 0.281068
Epoch 213
Validation prc-auc = 0.219683
Epoch 214
Loss = 9.1603e-02, PNorm = 44.8784, GNorm = 1.7266, lr_0 = 7.0147e-04
Validation prc-auc = 0.252606
Epoch 215
Validation prc-auc = 0.266684
Epoch 216
Validation prc-auc = 0.293764
Epoch 217
Validation prc-auc = 0.318159
Epoch 218
Validation prc-auc = 0.376084
Epoch 219
Loss = 5.8326e-02, PNorm = 44.9273, GNorm = 2.3227, lr_0 = 6.9548e-04
Validation prc-auc = 0.382348
Epoch 220
Validation prc-auc = 0.363052
Epoch 221
Validation prc-auc = 0.370478
Epoch 222
Validation prc-auc = 0.361724
Epoch 223
Validation prc-auc = 0.350761
Epoch 224
Loss = 9.1458e-02, PNorm = 44.9645, GNorm = 1.6993, lr_0 = 6.8953e-04
Validation prc-auc = 0.341398
Epoch 225
Validation prc-auc = 0.283316
Epoch 226
Validation prc-auc = 0.264740
Epoch 227
Validation prc-auc = 0.268970
Epoch 228
Validation prc-auc = 0.287419
Epoch 229
Loss = 9.7376e-02, PNorm = 44.9994, GNorm = 2.4869, lr_0 = 6.8364e-04
Validation prc-auc = 0.283411
Epoch 230
Validation prc-auc = 0.323977
Epoch 231
Validation prc-auc = 0.345230
Epoch 232
Validation prc-auc = 0.357842
Epoch 233
Validation prc-auc = 0.332133
Epoch 234
Loss = 5.9203e-02, PNorm = 45.0365, GNorm = 1.5538, lr_0 = 6.7779e-04
Validation prc-auc = 0.288752
Epoch 235
Validation prc-auc = 0.323363
Epoch 236
Validation prc-auc = 0.347364
Epoch 237
Validation prc-auc = 0.343461
Epoch 238
Validation prc-auc = 0.361459
Epoch 239
Loss = 1.3590e-01, PNorm = 45.0681, GNorm = 1.9370, lr_0 = 6.7200e-04
Validation prc-auc = 0.350721
Epoch 240
Validation prc-auc = 0.338698
Epoch 241
Validation prc-auc = 0.293771
Epoch 242
Validation prc-auc = 0.266663
Epoch 243
Validation prc-auc = 0.241529
Epoch 244
Loss = 1.9415e-01, PNorm = 45.1034, GNorm = 6.2428, lr_0 = 6.6625e-04
Validation prc-auc = 0.253059
Epoch 245
Validation prc-auc = 0.292635
Epoch 246
Validation prc-auc = 0.326148
Epoch 247
Validation prc-auc = 0.270681
Epoch 248
Validation prc-auc = 0.272213
Epoch 249
Loss = 1.3744e-01, PNorm = 45.1424, GNorm = 3.6389, lr_0 = 6.6056e-04
Validation prc-auc = 0.302512
Epoch 250
Validation prc-auc = 0.274492
Epoch 251
Validation prc-auc = 0.256652
Epoch 252
Validation prc-auc = 0.207950
Epoch 253
Validation prc-auc = 0.264690
Epoch 254
Loss = 9.5294e-02, PNorm = 45.1934, GNorm = 3.1401, lr_0 = 6.5491e-04
Validation prc-auc = 0.293815
Epoch 255
Validation prc-auc = 0.291918
Epoch 256
Validation prc-auc = 0.288212
Epoch 257
Validation prc-auc = 0.282656
Epoch 258
Validation prc-auc = 0.271458
Epoch 259
Loss = 9.8200e-02, PNorm = 45.2446, GNorm = 2.1494, lr_0 = 6.4931e-04
Validation prc-auc = 0.265319
Epoch 260
Validation prc-auc = 0.261686
Epoch 261
Validation prc-auc = 0.263873
Epoch 262
Validation prc-auc = 0.269591
Epoch 263
Validation prc-auc = 0.290939
Epoch 264
Loss = 1.2673e-01, PNorm = 45.2911, GNorm = 3.8961, lr_0 = 6.4376e-04
Validation prc-auc = 0.313955
Epoch 265
Validation prc-auc = 0.318860
Epoch 266
Validation prc-auc = 0.312122
Epoch 267
Validation prc-auc = 0.331559
Epoch 268
Validation prc-auc = 0.321851
Epoch 269
Loss = 9.7089e-02, PNorm = 45.3316, GNorm = 1.2492, lr_0 = 6.3826e-04
Validation prc-auc = 0.315763
Epoch 270
Validation prc-auc = 0.313657
Epoch 271
Validation prc-auc = 0.316542
Epoch 272
Validation prc-auc = 0.340582
Epoch 273
Validation prc-auc = 0.342151
Epoch 274
Loss = 3.4312e-02, PNorm = 45.3693, GNorm = 1.4842, lr_0 = 6.3280e-04
Validation prc-auc = 0.352388
Epoch 275
Validation prc-auc = 0.342500
Epoch 276
Validation prc-auc = 0.322917
Epoch 277
Validation prc-auc = 0.322321
Epoch 278
Validation prc-auc = 0.283054
Epoch 279
Loss = 9.0646e-02, PNorm = 45.4065, GNorm = 1.9860, lr_0 = 6.2739e-04
Validation prc-auc = 0.274209
Epoch 280
Validation prc-auc = 0.255842
Epoch 281
Validation prc-auc = 0.239150
Epoch 282
Validation prc-auc = 0.248279
Epoch 283
Validation prc-auc = 0.240505
Epoch 284
Loss = 4.8844e-02, PNorm = 45.4454, GNorm = 1.3037, lr_0 = 6.2203e-04
Validation prc-auc = 0.280937
Epoch 285
Validation prc-auc = 0.293198
Epoch 286
Validation prc-auc = 0.312980
Epoch 287
Validation prc-auc = 0.321978
Epoch 288
Validation prc-auc = 0.321588
Epoch 289
Loss = 4.3552e-02, PNorm = 45.4849, GNorm = 1.6165, lr_0 = 6.1671e-04
Validation prc-auc = 0.313329
Epoch 290
Validation prc-auc = 0.301710
Epoch 291
Validation prc-auc = 0.296013
Epoch 292
Validation prc-auc = 0.253113
Epoch 293
Validation prc-auc = 0.265830
Epoch 294
Loss = 6.4202e-02, PNorm = 45.5209, GNorm = 2.5360, lr_0 = 6.1144e-04
Validation prc-auc = 0.301433
Epoch 295
Validation prc-auc = 0.320242
Epoch 296
Validation prc-auc = 0.334137
Epoch 297
Validation prc-auc = 0.340245
Epoch 298
Validation prc-auc = 0.341053
Epoch 299
Loss = 1.4077e-01, PNorm = 45.5532, GNorm = 2.2595, lr_0 = 6.0621e-04
Validation prc-auc = 0.369050
Model 0 best validation prc-auc = 0.416780 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.494935
Ensemble test prc-auc = 0.494935
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.131936
Epoch 1
Validation prc-auc = 0.330610
Epoch 2
Validation prc-auc = 0.386097
Epoch 3
Validation prc-auc = 0.294952
Epoch 4
Loss = 4.9748e-01, PNorm = 42.3327, GNorm = 3.3819, lr_0 = 6.5000e-04
Validation prc-auc = 0.271688
Epoch 5
Validation prc-auc = 0.274492
Epoch 6
Validation prc-auc = 0.389082
Epoch 7
Validation prc-auc = 0.427242
Epoch 8
Validation prc-auc = 0.430663
Epoch 9
Loss = 4.6714e-01, PNorm = 42.4403, GNorm = 8.1761, lr_0 = 9.9743e-04
Validation prc-auc = 0.430725
Epoch 10
Validation prc-auc = 0.416990
Epoch 11
Validation prc-auc = 0.484646
Epoch 12
Validation prc-auc = 0.432522
Epoch 13
Validation prc-auc = 0.426581
Epoch 14
Loss = 5.0494e-01, PNorm = 42.5652, GNorm = 4.7957, lr_0 = 9.8890e-04
Validation prc-auc = 0.396503
Epoch 15
Validation prc-auc = 0.354547
Epoch 16
Validation prc-auc = 0.244162
Epoch 17
Validation prc-auc = 0.220832
Epoch 18
Validation prc-auc = 0.250569
Epoch 19
Loss = 3.2308e-01, PNorm = 42.6739, GNorm = 2.8089, lr_0 = 9.8045e-04
Validation prc-auc = 0.277394
Epoch 20
Validation prc-auc = 0.327604
Epoch 21
Validation prc-auc = 0.230799
Epoch 22
Validation prc-auc = 0.242373
Epoch 23
Validation prc-auc = 0.217796
Epoch 24
Loss = 4.5053e-01, PNorm = 42.7628, GNorm = 11.5410, lr_0 = 9.7207e-04
Validation prc-auc = 0.292197
Epoch 25
Validation prc-auc = 0.294012
Epoch 26
Validation prc-auc = 0.249205
Epoch 27
Validation prc-auc = 0.263005
Epoch 28
Validation prc-auc = 0.183780
Epoch 29
Loss = 4.4681e-01, PNorm = 42.8471, GNorm = 5.5177, lr_0 = 9.6376e-04
Validation prc-auc = 0.192127
Epoch 30
Validation prc-auc = 0.326489
Epoch 31
Validation prc-auc = 0.315393
Epoch 32
Validation prc-auc = 0.311637
Epoch 33
Validation prc-auc = 0.315299
Epoch 34
Loss = 3.3126e-01, PNorm = 42.9221, GNorm = 3.2772, lr_0 = 9.5552e-04
Validation prc-auc = 0.311863
Epoch 35
Validation prc-auc = 0.214943
Epoch 36
Validation prc-auc = 0.195985
Epoch 37
Validation prc-auc = 0.186834
Epoch 38
Validation prc-auc = 0.239148
Epoch 39
Loss = 3.7046e-01, PNorm = 42.9979, GNorm = 4.2444, lr_0 = 9.4735e-04
Validation prc-auc = 0.316380
Epoch 40
Validation prc-auc = 0.308854
Epoch 41
Validation prc-auc = 0.297621
Epoch 42
Validation prc-auc = 0.265508
Epoch 43
Validation prc-auc = 0.220931
Epoch 44
Loss = 2.5165e-01, PNorm = 43.0656, GNorm = 1.7351, lr_0 = 9.3925e-04
Validation prc-auc = 0.242839
Epoch 45
Validation prc-auc = 0.250222
Epoch 46
Validation prc-auc = 0.264864
Epoch 47
Validation prc-auc = 0.295472
Epoch 48
Validation prc-auc = 0.281180
Epoch 49
Loss = 2.1352e-01, PNorm = 43.1373, GNorm = 3.6170, lr_0 = 9.3122e-04
Validation prc-auc = 0.247254
Epoch 50
Validation prc-auc = 0.238236
Epoch 51
Validation prc-auc = 0.242355
Epoch 52
Validation prc-auc = 0.220386
Epoch 53
Validation prc-auc = 0.211106
Epoch 54
Loss = 3.4002e-01, PNorm = 43.2107, GNorm = 3.9143, lr_0 = 9.2326e-04
Validation prc-auc = 0.267900
Epoch 55
Validation prc-auc = 0.262042
Epoch 56
Validation prc-auc = 0.277109
Epoch 57
Validation prc-auc = 0.324189
Epoch 58
Validation prc-auc = 0.293844
Epoch 59
Loss = 2.1370e-01, PNorm = 43.2763, GNorm = 4.6144, lr_0 = 9.1537e-04
Validation prc-auc = 0.273975
Epoch 60
Validation prc-auc = 0.272021
Epoch 61
Validation prc-auc = 0.316856
Epoch 62
Validation prc-auc = 0.216645
Epoch 63
Validation prc-auc = 0.223644
Epoch 64
Loss = 2.1653e-01, PNorm = 43.3508, GNorm = 2.4422, lr_0 = 9.0754e-04
Validation prc-auc = 0.271327
Epoch 65
Validation prc-auc = 0.271323
Epoch 66
Validation prc-auc = 0.252842
Epoch 67
Validation prc-auc = 0.243066
Epoch 68
Validation prc-auc = 0.233845
Epoch 69
Loss = 2.0423e-01, PNorm = 43.4170, GNorm = 2.1852, lr_0 = 8.9978e-04
Validation prc-auc = 0.215011
Epoch 70
Validation prc-auc = 0.211339
Epoch 71
Validation prc-auc = 0.314149
Epoch 72
Validation prc-auc = 0.350535
Epoch 73
Validation prc-auc = 0.311021
Epoch 74
Loss = 2.1130e-01, PNorm = 43.4867, GNorm = 3.6071, lr_0 = 8.9209e-04
Validation prc-auc = 0.295868
Epoch 75
Validation prc-auc = 0.293476
Epoch 76
Validation prc-auc = 0.239977
Epoch 77
Validation prc-auc = 0.229201
Epoch 78
Validation prc-auc = 0.241282
Epoch 79
Loss = 1.2267e-01, PNorm = 43.5541, GNorm = 2.1507, lr_0 = 8.8447e-04
Validation prc-auc = 0.308959
Epoch 80
Validation prc-auc = 0.322404
Epoch 81
Validation prc-auc = 0.308927
Epoch 82
Validation prc-auc = 0.298637
Epoch 83
Validation prc-auc = 0.210223
Epoch 84
Loss = 2.2069e-01, PNorm = 43.6159, GNorm = 5.0258, lr_0 = 8.7691e-04
Validation prc-auc = 0.199205
Epoch 85
Validation prc-auc = 0.224180
Epoch 86
Validation prc-auc = 0.266112
Epoch 87
Validation prc-auc = 0.237836
Epoch 88
Validation prc-auc = 0.199649
Epoch 89
Loss = 2.5706e-01, PNorm = 43.6842, GNorm = 2.7980, lr_0 = 8.6941e-04
Validation prc-auc = 0.227982
Epoch 90
Validation prc-auc = 0.172728
Epoch 91
Validation prc-auc = 0.203851
Epoch 92
Validation prc-auc = 0.236853
Epoch 93
Validation prc-auc = 0.224436
Epoch 94
Loss = 1.6479e-01, PNorm = 43.7447, GNorm = 4.3682, lr_0 = 8.6198e-04
Validation prc-auc = 0.228527
Epoch 95
Validation prc-auc = 0.190693
Epoch 96
Validation prc-auc = 0.169064
Epoch 97
Validation prc-auc = 0.180828
Epoch 98
Validation prc-auc = 0.235986
Epoch 99
Loss = 1.2000e-01, PNorm = 43.8049, GNorm = 1.6897, lr_0 = 8.5461e-04
Validation prc-auc = 0.286120
Epoch 100
Validation prc-auc = 0.281083
Epoch 101
Validation prc-auc = 0.233257
Epoch 102
Validation prc-auc = 0.215592
Epoch 103
Validation prc-auc = 0.211589
Epoch 104
Loss = 1.6640e-01, PNorm = 43.8627, GNorm = 4.4089, lr_0 = 8.4730e-04
Validation prc-auc = 0.251987
Epoch 105
Validation prc-auc = 0.282081
Epoch 106
Validation prc-auc = 0.339518
Epoch 107
Validation prc-auc = 0.319361
Epoch 108
Validation prc-auc = 0.280597
Epoch 109
Loss = 1.0696e-01, PNorm = 43.9202, GNorm = 4.7605, lr_0 = 8.4006e-04
Validation prc-auc = 0.283965
Epoch 110
Validation prc-auc = 0.310158
Epoch 111
Validation prc-auc = 0.292754
Epoch 112
Validation prc-auc = 0.288804
Epoch 113
Validation prc-auc = 0.275667
Epoch 114
Loss = 1.3809e-01, PNorm = 43.9765, GNorm = 2.0152, lr_0 = 8.3288e-04
Validation prc-auc = 0.199372
Epoch 115
Validation prc-auc = 0.186719
Epoch 116
Validation prc-auc = 0.197449
Epoch 117
Validation prc-auc = 0.281220
Epoch 118
Validation prc-auc = 0.306721
Epoch 119
Loss = 2.1250e-01, PNorm = 44.0297, GNorm = 3.3874, lr_0 = 8.2576e-04
Validation prc-auc = 0.320517
Epoch 120
Validation prc-auc = 0.313585
Epoch 121
Validation prc-auc = 0.311761
Epoch 122
Validation prc-auc = 0.282331
Epoch 123
Validation prc-auc = 0.253111
Epoch 124
Loss = 9.9554e-02, PNorm = 44.0805, GNorm = 3.1593, lr_0 = 8.1870e-04
Validation prc-auc = 0.190262
Epoch 125
Validation prc-auc = 0.252665
Epoch 126
Validation prc-auc = 0.261951
Epoch 127
Validation prc-auc = 0.269141
Epoch 128
Validation prc-auc = 0.256735
Epoch 129
Loss = 1.2476e-01, PNorm = 44.1374, GNorm = 3.2849, lr_0 = 8.1170e-04
Validation prc-auc = 0.174635
Epoch 130
Validation prc-auc = 0.160498
Epoch 131
Validation prc-auc = 0.256572
Epoch 132
Validation prc-auc = 0.298385
Epoch 133
Validation prc-auc = 0.272851
Epoch 134
Loss = 1.3917e-01, PNorm = 44.2074, GNorm = 2.8098, lr_0 = 8.0476e-04
Validation prc-auc = 0.264051
Epoch 135
Validation prc-auc = 0.259604
Epoch 136
Validation prc-auc = 0.208759
Epoch 137
Validation prc-auc = 0.207376
Epoch 138
Validation prc-auc = 0.194775
Epoch 139
Loss = 1.3191e-01, PNorm = 44.2664, GNorm = 1.9765, lr_0 = 7.9788e-04
Validation prc-auc = 0.198081
Epoch 140
Validation prc-auc = 0.193854
Epoch 141
Validation prc-auc = 0.202029
Epoch 142
Validation prc-auc = 0.222364
Epoch 143
Validation prc-auc = 0.236463
Epoch 144
Loss = 1.6746e-01, PNorm = 44.3144, GNorm = 4.7030, lr_0 = 7.9106e-04
Validation prc-auc = 0.241243
Epoch 145
Validation prc-auc = 0.297591
Epoch 146
Validation prc-auc = 0.293957
Epoch 147
Validation prc-auc = 0.226230
Epoch 148
Validation prc-auc = 0.208819
Epoch 149
Loss = 1.9471e-01, PNorm = 44.3591, GNorm = 5.9247, lr_0 = 7.8430e-04
Validation prc-auc = 0.195031
Epoch 150
Validation prc-auc = 0.205647
Epoch 151
Validation prc-auc = 0.222647
Epoch 152
Validation prc-auc = 0.214063
Epoch 153
Validation prc-auc = 0.205344
Epoch 154
Loss = 8.4861e-02, PNorm = 44.4035, GNorm = 3.0145, lr_0 = 7.7759e-04
Validation prc-auc = 0.193888
Epoch 155
Validation prc-auc = 0.198835
Epoch 156
Validation prc-auc = 0.278342
Epoch 157
Validation prc-auc = 0.292176
Epoch 158
Validation prc-auc = 0.308643
Epoch 159
Loss = 1.4690e-01, PNorm = 44.4448, GNorm = 2.7026, lr_0 = 7.7095e-04
Validation prc-auc = 0.307713
Epoch 160
Validation prc-auc = 0.295562
Epoch 161
Validation prc-auc = 0.285812
Epoch 162
Validation prc-auc = 0.279351
Epoch 163
Validation prc-auc = 0.278207
Epoch 164
Loss = 1.7005e-01, PNorm = 44.4882, GNorm = 4.4857, lr_0 = 7.6436e-04
Validation prc-auc = 0.276893
Epoch 165
Validation prc-auc = 0.269597
Epoch 166
Validation prc-auc = 0.265992
Epoch 167
Validation prc-auc = 0.266715
Epoch 168
Validation prc-auc = 0.260799
Epoch 169
Loss = 1.7374e-01, PNorm = 44.5351, GNorm = 3.8306, lr_0 = 7.5782e-04
Validation prc-auc = 0.237570
Epoch 170
Validation prc-auc = 0.181903
Epoch 171
Validation prc-auc = 0.189748
Epoch 172
Validation prc-auc = 0.271478
Epoch 173
Validation prc-auc = 0.293398
Epoch 174
Loss = 1.3700e-01, PNorm = 44.5770, GNorm = 4.0030, lr_0 = 7.5134e-04
Validation prc-auc = 0.353174
Epoch 175
Validation prc-auc = 0.378256
Epoch 176
Validation prc-auc = 0.341697
Epoch 177
Validation prc-auc = 0.349515
Epoch 178
Validation prc-auc = 0.292606
Epoch 179
Loss = 9.2428e-02, PNorm = 44.6182, GNorm = 2.6711, lr_0 = 7.4492e-04
Validation prc-auc = 0.244746
Epoch 180
Validation prc-auc = 0.238122
Epoch 181
Validation prc-auc = 0.244349
Epoch 182
Validation prc-auc = 0.246940
Epoch 183
Validation prc-auc = 0.259925
Epoch 184
Loss = 1.6185e-01, PNorm = 44.6593, GNorm = 3.9513, lr_0 = 7.3855e-04
Validation prc-auc = 0.270425
Epoch 185
Validation prc-auc = 0.287169
Epoch 186
Validation prc-auc = 0.300025
Epoch 187
Validation prc-auc = 0.285562
Epoch 188
Validation prc-auc = 0.288300
Epoch 189
Loss = 1.0906e-01, PNorm = 44.6998, GNorm = 2.4289, lr_0 = 7.3224e-04
Validation prc-auc = 0.255888
Epoch 190
Validation prc-auc = 0.178375
Epoch 191
Validation prc-auc = 0.192223
Epoch 192
Validation prc-auc = 0.265129
Epoch 193
Validation prc-auc = 0.305457
Epoch 194
Loss = 1.3151e-01, PNorm = 44.7397, GNorm = 2.4741, lr_0 = 7.2598e-04
Validation prc-auc = 0.299750
Epoch 195
Validation prc-auc = 0.289775
Epoch 196
Validation prc-auc = 0.267622
Epoch 197
Validation prc-auc = 0.194263
Epoch 198
Validation prc-auc = 0.195018
Epoch 199
Loss = 7.6013e-02, PNorm = 44.7881, GNorm = 1.8273, lr_0 = 7.1977e-04
Validation prc-auc = 0.257926
Epoch 200
Validation prc-auc = 0.260017
Epoch 201
Validation prc-auc = 0.263601
Epoch 202
Validation prc-auc = 0.263355
Epoch 203
Validation prc-auc = 0.263181
Epoch 204
Loss = 8.1471e-02, PNorm = 44.8361, GNorm = 1.4045, lr_0 = 7.1362e-04
Validation prc-auc = 0.261413
Epoch 205
Validation prc-auc = 0.262387
Epoch 206
Validation prc-auc = 0.300595
Epoch 207
Validation prc-auc = 0.300800
Epoch 208
Validation prc-auc = 0.308372
Epoch 209
Loss = 1.2508e-01, PNorm = 44.8809, GNorm = 1.0793, lr_0 = 7.0752e-04
Validation prc-auc = 0.306182
Epoch 210
Validation prc-auc = 0.315842
Epoch 211
Validation prc-auc = 0.296746
Epoch 212
Validation prc-auc = 0.286660
Epoch 213
Validation prc-auc = 0.295899
Epoch 214
Loss = 2.6781e-02, PNorm = 44.9198, GNorm = 1.2689, lr_0 = 7.0147e-04
Validation prc-auc = 0.295816
Epoch 215
Validation prc-auc = 0.292588
Epoch 216
Validation prc-auc = 0.300358
Epoch 217
Validation prc-auc = 0.303403
Epoch 218
Validation prc-auc = 0.327036
Epoch 219
Loss = 1.1782e-01, PNorm = 44.9537, GNorm = 5.2816, lr_0 = 6.9548e-04
Validation prc-auc = 0.310561
Epoch 220
Validation prc-auc = 0.279132
Epoch 221
Validation prc-auc = 0.264478
Epoch 222
Validation prc-auc = 0.256996
Epoch 223
Validation prc-auc = 0.249282
Epoch 224
Loss = 6.9254e-02, PNorm = 44.9900, GNorm = 2.0660, lr_0 = 6.8953e-04
Validation prc-auc = 0.244502
Epoch 225
Validation prc-auc = 0.174822
Epoch 226
Validation prc-auc = 0.232513
Epoch 227
Validation prc-auc = 0.232790
Epoch 228
Validation prc-auc = 0.236649
Epoch 229
Loss = 3.9134e-02, PNorm = 45.0283, GNorm = 2.1427, lr_0 = 6.8364e-04
Validation prc-auc = 0.253703
Epoch 230
Validation prc-auc = 0.256088
Epoch 231
Validation prc-auc = 0.291870
Epoch 232
Validation prc-auc = 0.305773
Epoch 233
Validation prc-auc = 0.318387
Epoch 234
Loss = 9.0001e-02, PNorm = 45.0770, GNorm = 2.3540, lr_0 = 6.7779e-04
Validation prc-auc = 0.321109
Epoch 235
Validation prc-auc = 0.305990
Epoch 236
Validation prc-auc = 0.305176
Epoch 237
Validation prc-auc = 0.282569
Epoch 238
Validation prc-auc = 0.272278
Epoch 239
Loss = 7.5268e-02, PNorm = 45.1208, GNorm = 2.0842, lr_0 = 6.7200e-04
Validation prc-auc = 0.236294
Epoch 240
Validation prc-auc = 0.227619
Epoch 241
Validation prc-auc = 0.266539
Epoch 242
Validation prc-auc = 0.308123
Epoch 243
Validation prc-auc = 0.330508
Epoch 244
Loss = 1.0882e-01, PNorm = 45.1555, GNorm = 2.7308, lr_0 = 6.6625e-04
Validation prc-auc = 0.339552
Epoch 245
Validation prc-auc = 0.335744
Epoch 246
Validation prc-auc = 0.310680
Epoch 247
Validation prc-auc = 0.283212
Epoch 248
Validation prc-auc = 0.256799
Epoch 249
Loss = 5.5275e-02, PNorm = 45.1934, GNorm = 2.1930, lr_0 = 6.6056e-04
Validation prc-auc = 0.190445
Epoch 250
Validation prc-auc = 0.192573
Epoch 251
Validation prc-auc = 0.246888
Epoch 252
Validation prc-auc = 0.262785
Epoch 253
Validation prc-auc = 0.279767
Epoch 254
Loss = 5.3485e-02, PNorm = 45.2355, GNorm = 2.1207, lr_0 = 6.5491e-04
Validation prc-auc = 0.313708
Epoch 255
Validation prc-auc = 0.315724
Epoch 256
Validation prc-auc = 0.318851
Epoch 257
Validation prc-auc = 0.313690
Epoch 258
Validation prc-auc = 0.305105
Epoch 259
Loss = 4.9131e-02, PNorm = 45.2786, GNorm = 1.1142, lr_0 = 6.4931e-04
Validation prc-auc = 0.299497
Epoch 260
Validation prc-auc = 0.251974
Epoch 261
Validation prc-auc = 0.252303
Epoch 262
Validation prc-auc = 0.252715
Epoch 263
Validation prc-auc = 0.255897
Epoch 264
Loss = 4.7499e-02, PNorm = 45.3203, GNorm = 1.9530, lr_0 = 6.4376e-04
Validation prc-auc = 0.262527
Epoch 265
Validation prc-auc = 0.262578
Epoch 266
Validation prc-auc = 0.265260
Epoch 267
Validation prc-auc = 0.305277
Epoch 268
Validation prc-auc = 0.303303
Epoch 269
Loss = 2.8971e-02, PNorm = 45.3651, GNorm = 0.7143, lr_0 = 6.3826e-04
Validation prc-auc = 0.268234
Epoch 270
Validation prc-auc = 0.236366
Epoch 271
Validation prc-auc = 0.165681
Epoch 272
Validation prc-auc = 0.220581
Epoch 273
Validation prc-auc = 0.229457
Epoch 274
Loss = 7.9162e-02, PNorm = 45.4041, GNorm = 2.2839, lr_0 = 6.3280e-04
Validation prc-auc = 0.248590
Epoch 275
Validation prc-auc = 0.263728
Epoch 276
Validation prc-auc = 0.280189
Epoch 277
Validation prc-auc = 0.292348
Epoch 278
Validation prc-auc = 0.295904
Epoch 279
Loss = 5.9941e-02, PNorm = 45.4385, GNorm = 1.8161, lr_0 = 6.2739e-04
Validation prc-auc = 0.290615
Epoch 280
Validation prc-auc = 0.298655
Epoch 281
Validation prc-auc = 0.294160
Epoch 282
Validation prc-auc = 0.292369
Epoch 283
Validation prc-auc = 0.269338
Epoch 284
Loss = 1.1989e-01, PNorm = 45.4705, GNorm = 3.2984, lr_0 = 6.2203e-04
Validation prc-auc = 0.241472
Epoch 285
Validation prc-auc = 0.193433
Epoch 286
Validation prc-auc = 0.193769
Epoch 287
Validation prc-auc = 0.189510
Epoch 288
Validation prc-auc = 0.197770
Epoch 289
Loss = 1.0104e-01, PNorm = 45.5013, GNorm = 3.7449, lr_0 = 6.1671e-04
Validation prc-auc = 0.218878
Epoch 290
Validation prc-auc = 0.280216
Epoch 291
Validation prc-auc = 0.291187
Epoch 292
Validation prc-auc = 0.321599
Epoch 293
Validation prc-auc = 0.340639
Epoch 294
Loss = 1.2963e-01, PNorm = 45.5339, GNorm = 3.3097, lr_0 = 6.1144e-04
Validation prc-auc = 0.329949
Epoch 295
Validation prc-auc = 0.314746
Epoch 296
Validation prc-auc = 0.305761
Epoch 297
Validation prc-auc = 0.304777
Epoch 298
Validation prc-auc = 0.297172
Epoch 299
Loss = 7.5852e-02, PNorm = 45.5683, GNorm = 1.4511, lr_0 = 6.0621e-04
Validation prc-auc = 0.302547
Model 0 best validation prc-auc = 0.484646 on epoch 11
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.562228
Ensemble test prc-auc = 0.562228
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.282951
Epoch 1
Validation prc-auc = 0.411210
Epoch 2
Validation prc-auc = 0.470401
Epoch 3
Validation prc-auc = 0.160374
Epoch 4
Loss = 6.2113e-01, PNorm = 42.3323, GNorm = 9.5615, lr_0 = 6.5000e-04
Validation prc-auc = 0.274005
Epoch 5
Validation prc-auc = 0.378562
Epoch 6
Validation prc-auc = 0.381063
Epoch 7
Validation prc-auc = 0.373352
Epoch 8
Validation prc-auc = 0.354841
Epoch 9
Loss = 6.1263e-01, PNorm = 42.4323, GNorm = 12.0642, lr_0 = 9.9743e-04
Validation prc-auc = 0.142559
Epoch 10
Validation prc-auc = 0.367109
Epoch 11
Validation prc-auc = 0.189397
Epoch 12
Validation prc-auc = 0.373621
Epoch 13
Validation prc-auc = 0.366325
Epoch 14
Loss = 4.5158e-01, PNorm = 42.5514, GNorm = 2.6616, lr_0 = 9.8890e-04
Validation prc-auc = 0.359355
Epoch 15
Validation prc-auc = 0.306615
Epoch 16
Validation prc-auc = 0.119144
Epoch 17
Validation prc-auc = 0.168584
Epoch 18
Validation prc-auc = 0.169931
Epoch 19
Loss = 3.5314e-01, PNorm = 42.6490, GNorm = 4.9548, lr_0 = 9.8045e-04
Validation prc-auc = 0.302600
Epoch 20
Validation prc-auc = 0.341532
Epoch 21
Validation prc-auc = 0.309930
Epoch 22
Validation prc-auc = 0.314230
Epoch 23
Validation prc-auc = 0.259236
Epoch 24
Loss = 3.0458e-01, PNorm = 42.7407, GNorm = 2.1598, lr_0 = 9.7207e-04
Validation prc-auc = 0.326155
Epoch 25
Validation prc-auc = 0.341790
Epoch 26
Validation prc-auc = 0.327622
Epoch 27
Validation prc-auc = 0.275019
Epoch 28
Validation prc-auc = 0.193001
Epoch 29
Loss = 4.1615e-01, PNorm = 42.8251, GNorm = 5.7866, lr_0 = 9.6376e-04
Validation prc-auc = 0.145448
Epoch 30
Validation prc-auc = 0.154935
Epoch 31
Validation prc-auc = 0.263442
Epoch 32
Validation prc-auc = 0.202276
Epoch 33
Validation prc-auc = 0.291647
Epoch 34
Loss = 3.0204e-01, PNorm = 42.8998, GNorm = 1.8387, lr_0 = 9.5552e-04
Validation prc-auc = 0.285710
Epoch 35
Validation prc-auc = 0.274348
Epoch 36
Validation prc-auc = 0.235445
Epoch 37
Validation prc-auc = 0.130991
Epoch 38
Validation prc-auc = 0.152455
Epoch 39
Loss = 3.1835e-01, PNorm = 42.9732, GNorm = 3.3947, lr_0 = 9.4735e-04
Validation prc-auc = 0.274660
Epoch 40
Validation prc-auc = 0.242000
Epoch 41
Validation prc-auc = 0.255606
Epoch 42
Validation prc-auc = 0.288447
Epoch 43
Validation prc-auc = 0.220443
Epoch 44
Loss = 3.5627e-01, PNorm = 43.0392, GNorm = 5.5749, lr_0 = 9.3925e-04
Validation prc-auc = 0.165290
Epoch 45
Validation prc-auc = 0.146564
Epoch 46
Validation prc-auc = 0.145775
Epoch 47
Validation prc-auc = 0.303064
Epoch 48
Validation prc-auc = 0.320765
Epoch 49
Loss = 3.6666e-01, PNorm = 43.1076, GNorm = 3.8768, lr_0 = 9.3122e-04
Validation prc-auc = 0.344027
Epoch 50
Validation prc-auc = 0.349541
Epoch 51
Validation prc-auc = 0.373911
Epoch 52
Validation prc-auc = 0.355479
Epoch 53
Validation prc-auc = 0.202515
Epoch 54
Loss = 2.3119e-01, PNorm = 43.1860, GNorm = 2.6910, lr_0 = 9.2326e-04
Validation prc-auc = 0.217205
Epoch 55
Validation prc-auc = 0.232464
Epoch 56
Validation prc-auc = 0.314512
Epoch 57
Validation prc-auc = 0.327423
Epoch 58
Validation prc-auc = 0.322643
Epoch 59
Loss = 2.1022e-01, PNorm = 43.2590, GNorm = 1.7826, lr_0 = 9.1537e-04
Validation prc-auc = 0.239926
Epoch 60
Validation prc-auc = 0.225763
Epoch 61
Validation prc-auc = 0.320157
Epoch 62
Validation prc-auc = 0.267420
Epoch 63
Validation prc-auc = 0.246666
Epoch 64
Loss = 2.8092e-01, PNorm = 43.3193, GNorm = 2.5090, lr_0 = 9.0754e-04
Validation prc-auc = 0.217815
Epoch 65
Validation prc-auc = 0.202534
Epoch 66
Validation prc-auc = 0.208789
Epoch 67
Validation prc-auc = 0.314873
Epoch 68
Validation prc-auc = 0.362883
Epoch 69
Loss = 1.6304e-01, PNorm = 43.3823, GNorm = 6.0315, lr_0 = 8.9978e-04
Validation prc-auc = 0.331164
Epoch 70
Validation prc-auc = 0.334895
Epoch 71
Validation prc-auc = 0.301481
Epoch 72
Validation prc-auc = 0.136223
Epoch 73
Validation prc-auc = 0.120519
Epoch 74
Loss = 4.0672e-01, PNorm = 43.4481, GNorm = 8.7363, lr_0 = 8.9209e-04
Validation prc-auc = 0.141194
Epoch 75
Validation prc-auc = 0.294195
Epoch 76
Validation prc-auc = 0.329018
Epoch 77
Validation prc-auc = 0.306224
Epoch 78
Validation prc-auc = 0.265600
Epoch 79
Loss = 4.0634e-01, PNorm = 43.5141, GNorm = 7.1575, lr_0 = 8.8447e-04
Validation prc-auc = 0.214869
Epoch 80
Validation prc-auc = 0.180093
Epoch 81
Validation prc-auc = 0.171008
Epoch 82
Validation prc-auc = 0.242421
Epoch 83
Validation prc-auc = 0.334158
Epoch 84
Loss = 2.4968e-01, PNorm = 43.5807, GNorm = 3.4814, lr_0 = 8.7691e-04
Validation prc-auc = 0.292450
Epoch 85
Validation prc-auc = 0.345852
Epoch 86
Validation prc-auc = 0.341960
Epoch 87
Validation prc-auc = 0.310545
Epoch 88
Validation prc-auc = 0.334653
Epoch 89
Loss = 2.1541e-01, PNorm = 43.6418, GNorm = 2.8974, lr_0 = 8.6941e-04
Validation prc-auc = 0.334987
Epoch 90
Validation prc-auc = 0.320054
Epoch 91
Validation prc-auc = 0.294173
Epoch 92
Validation prc-auc = 0.280778
Epoch 93
Validation prc-auc = 0.296036
Epoch 94
Loss = 1.6752e-01, PNorm = 43.6939, GNorm = 3.4221, lr_0 = 8.6198e-04
Validation prc-auc = 0.317510
Epoch 95
Validation prc-auc = 0.317901
Epoch 96
Validation prc-auc = 0.325087
Epoch 97
Validation prc-auc = 0.324154
Epoch 98
Validation prc-auc = 0.342158
Epoch 99
Loss = 1.3885e-01, PNorm = 43.7454, GNorm = 2.8405, lr_0 = 8.5461e-04
Validation prc-auc = 0.318059
Epoch 100
Validation prc-auc = 0.319072
Epoch 101
Validation prc-auc = 0.320434
Epoch 102
Validation prc-auc = 0.340848
Epoch 103
Validation prc-auc = 0.332845
Epoch 104
Loss = 2.4143e-01, PNorm = 43.7944, GNorm = 2.5633, lr_0 = 8.4730e-04
Validation prc-auc = 0.309024
Epoch 105
Validation prc-auc = 0.279136
Epoch 106
Validation prc-auc = 0.268328
Epoch 107
Validation prc-auc = 0.266260
Epoch 108
Validation prc-auc = 0.320096
Epoch 109
Loss = 2.6930e-01, PNorm = 43.8464, GNorm = 3.5653, lr_0 = 8.4006e-04
Validation prc-auc = 0.341487
Epoch 110
Validation prc-auc = 0.316375
Epoch 111
Validation prc-auc = 0.299158
Epoch 112
Validation prc-auc = 0.229465
Epoch 113
Validation prc-auc = 0.221231
Epoch 114
Loss = 1.5129e-01, PNorm = 43.8982, GNorm = 1.6559, lr_0 = 8.3288e-04
Validation prc-auc = 0.204510
Epoch 115
Validation prc-auc = 0.191526
Epoch 116
Validation prc-auc = 0.215787
Epoch 117
Validation prc-auc = 0.214572
Epoch 118
Validation prc-auc = 0.203007
Epoch 119
Loss = 2.3122e-01, PNorm = 43.9542, GNorm = 6.2906, lr_0 = 8.2576e-04
Validation prc-auc = 0.221141
Epoch 120
Validation prc-auc = 0.299478
Epoch 121
Validation prc-auc = 0.309911
Epoch 122
Validation prc-auc = 0.296301
Epoch 123
Validation prc-auc = 0.313761
Epoch 124
Loss = 1.7816e-01, PNorm = 44.0100, GNorm = 8.3522, lr_0 = 8.1870e-04
Validation prc-auc = 0.330303
Epoch 125
Validation prc-auc = 0.363115
Epoch 126
Validation prc-auc = 0.372451
Epoch 127
Validation prc-auc = 0.365336
Epoch 128
Validation prc-auc = 0.371446
Epoch 129
Loss = 1.1957e-01, PNorm = 44.0703, GNorm = 2.3619, lr_0 = 8.1170e-04
Validation prc-auc = 0.349491
Epoch 130
Validation prc-auc = 0.310075
Epoch 131
Validation prc-auc = 0.271940
Epoch 132
Validation prc-auc = 0.274187
Epoch 133
Validation prc-auc = 0.266884
Epoch 134
Loss = 1.1492e-01, PNorm = 44.1263, GNorm = 2.6019, lr_0 = 8.0476e-04
Validation prc-auc = 0.276815
Epoch 135
Validation prc-auc = 0.323910
Epoch 136
Validation prc-auc = 0.311230
Epoch 137
Validation prc-auc = 0.307737
Epoch 138
Validation prc-auc = 0.293618
Epoch 139
Loss = 1.8237e-01, PNorm = 44.1767, GNorm = 1.7845, lr_0 = 7.9788e-04
Validation prc-auc = 0.284012
Epoch 140
Validation prc-auc = 0.277423
Epoch 141
Validation prc-auc = 0.276560
Epoch 142
Validation prc-auc = 0.274874
Epoch 143
Validation prc-auc = 0.283697
Epoch 144
Loss = 2.0265e-01, PNorm = 44.2240, GNorm = 2.0621, lr_0 = 7.9106e-04
Validation prc-auc = 0.269808
Epoch 145
Validation prc-auc = 0.249988
Epoch 146
Validation prc-auc = 0.238034
Epoch 147
Validation prc-auc = 0.261197
Epoch 148
Validation prc-auc = 0.281340
Epoch 149
Loss = 1.5519e-01, PNorm = 44.2746, GNorm = 3.9197, lr_0 = 7.8430e-04
Validation prc-auc = 0.299444
Epoch 150
Validation prc-auc = 0.306368
Epoch 151
Validation prc-auc = 0.278194
Epoch 152
Validation prc-auc = 0.301700
Epoch 153
Validation prc-auc = 0.334475
Epoch 154
Loss = 1.5588e-01, PNorm = 44.3262, GNorm = 5.6795, lr_0 = 7.7759e-04
Validation prc-auc = 0.288243
Epoch 155
Validation prc-auc = 0.252608
Epoch 156
Validation prc-auc = 0.239308
Epoch 157
Validation prc-auc = 0.237375
Epoch 158
Validation prc-auc = 0.252208
Epoch 159
Loss = 1.5448e-01, PNorm = 44.3811, GNorm = 1.6489, lr_0 = 7.7095e-04
Validation prc-auc = 0.249379
Epoch 160
Validation prc-auc = 0.259651
Epoch 161
Validation prc-auc = 0.296009
Epoch 162
Validation prc-auc = 0.307337
Epoch 163
Validation prc-auc = 0.363639
Epoch 164
Loss = 1.1355e-01, PNorm = 44.4377, GNorm = 1.4422, lr_0 = 7.6436e-04
Validation prc-auc = 0.309454
Epoch 165
Validation prc-auc = 0.309038
Epoch 166
Validation prc-auc = 0.252836
Epoch 167
Validation prc-auc = 0.207429
Epoch 168
Validation prc-auc = 0.178842
Epoch 169
Loss = 8.5274e-02, PNorm = 44.4869, GNorm = 3.1911, lr_0 = 7.5782e-04
Validation prc-auc = 0.177020
Epoch 170
Validation prc-auc = 0.239227
Epoch 171
Validation prc-auc = 0.270695
Epoch 172
Validation prc-auc = 0.336390
Epoch 173
Validation prc-auc = 0.323753
Epoch 174
Loss = 1.7329e-01, PNorm = 44.5304, GNorm = 1.5977, lr_0 = 7.5134e-04
Validation prc-auc = 0.311961
Epoch 175
Validation prc-auc = 0.299079
Epoch 176
Validation prc-auc = 0.295672
Epoch 177
Validation prc-auc = 0.291490
Epoch 178
Validation prc-auc = 0.226690
Epoch 179
Loss = 8.5424e-02, PNorm = 44.5815, GNorm = 1.3037, lr_0 = 7.4492e-04
Validation prc-auc = 0.271759
Epoch 180
Validation prc-auc = 0.284122
Epoch 181
Validation prc-auc = 0.291538
Epoch 182
Validation prc-auc = 0.269897
Epoch 183
Validation prc-auc = 0.203016
Epoch 184
Loss = 2.2984e-01, PNorm = 44.6274, GNorm = 4.1334, lr_0 = 7.3855e-04
Validation prc-auc = 0.192677
Epoch 185
Validation prc-auc = 0.180454
Epoch 186
Validation prc-auc = 0.183604
Epoch 187
Validation prc-auc = 0.193416
Epoch 188
Validation prc-auc = 0.281258
Epoch 189
Loss = 8.5417e-02, PNorm = 44.6733, GNorm = 1.5048, lr_0 = 7.3224e-04
Validation prc-auc = 0.351209
Epoch 190
Validation prc-auc = 0.358527
Epoch 191
Validation prc-auc = 0.346706
Epoch 192
Validation prc-auc = 0.320074
Epoch 193
Validation prc-auc = 0.319860
Epoch 194
Loss = 9.4641e-02, PNorm = 44.7150, GNorm = 1.5596, lr_0 = 7.2598e-04
Validation prc-auc = 0.318629
Epoch 195
Validation prc-auc = 0.322434
Epoch 196
Validation prc-auc = 0.303519
Epoch 197
Validation prc-auc = 0.288903
Epoch 198
Validation prc-auc = 0.294799
Epoch 199
Loss = 1.7402e-01, PNorm = 44.7595, GNorm = 3.8156, lr_0 = 7.1977e-04
Validation prc-auc = 0.333763
Epoch 200
Validation prc-auc = 0.329301
Epoch 201
Validation prc-auc = 0.332585
Epoch 202
Validation prc-auc = 0.280525
Epoch 203
Validation prc-auc = 0.254299
Epoch 204
Loss = 1.5956e-01, PNorm = 44.8180, GNorm = 5.5166, lr_0 = 7.1362e-04
Validation prc-auc = 0.208111
Epoch 205
Validation prc-auc = 0.276391
Epoch 206
Validation prc-auc = 0.292206
Epoch 207
Validation prc-auc = 0.278566
Epoch 208
Validation prc-auc = 0.273818
Epoch 209
Loss = 8.8824e-02, PNorm = 44.8710, GNorm = 1.7082, lr_0 = 7.0752e-04
Validation prc-auc = 0.266149
Epoch 210
Validation prc-auc = 0.280288
Epoch 211
Validation prc-auc = 0.263486
Epoch 212
Validation prc-auc = 0.262589
Epoch 213
Validation prc-auc = 0.270098
Epoch 214
Loss = 7.6944e-02, PNorm = 44.9172, GNorm = 2.0296, lr_0 = 7.0147e-04
Validation prc-auc = 0.269351
Epoch 215
Validation prc-auc = 0.214092
Epoch 216
Validation prc-auc = 0.206424
Epoch 217
Validation prc-auc = 0.257821
Epoch 218
Validation prc-auc = 0.259001
Epoch 219
Loss = 5.8122e-02, PNorm = 44.9545, GNorm = 1.6765, lr_0 = 6.9548e-04
Validation prc-auc = 0.270936
Epoch 220
Validation prc-auc = 0.258660
Epoch 221
Validation prc-auc = 0.198422
Epoch 222
Validation prc-auc = 0.200784
Epoch 223
Validation prc-auc = 0.191106
Epoch 224
Loss = 7.3168e-02, PNorm = 44.9932, GNorm = 3.4818, lr_0 = 6.8953e-04
Validation prc-auc = 0.182699
Epoch 225
Validation prc-auc = 0.190310
Epoch 226
Validation prc-auc = 0.255426
Epoch 227
Validation prc-auc = 0.280936
Epoch 228
Validation prc-auc = 0.351006
Epoch 229
Loss = 7.7353e-02, PNorm = 45.0377, GNorm = 1.0639, lr_0 = 6.8364e-04
Validation prc-auc = 0.354832
Epoch 230
Validation prc-auc = 0.364739
Epoch 231
Validation prc-auc = 0.355887
Epoch 232
Validation prc-auc = 0.324864
Epoch 233
Validation prc-auc = 0.311631
Epoch 234
Loss = 5.2244e-02, PNorm = 45.0748, GNorm = 2.5910, lr_0 = 6.7779e-04
Validation prc-auc = 0.282525
Epoch 235
Validation prc-auc = 0.296164
Epoch 236
Validation prc-auc = 0.305825
Epoch 237
Validation prc-auc = 0.331720
Epoch 238
Validation prc-auc = 0.280899
Epoch 239
Loss = 6.1043e-02, PNorm = 45.1108, GNorm = 0.8678, lr_0 = 6.7200e-04
Validation prc-auc = 0.263374
Epoch 240
Validation prc-auc = 0.237041
Epoch 241
Validation prc-auc = 0.242555
Epoch 242
Validation prc-auc = 0.257197
Epoch 243
Validation prc-auc = 0.329322
Epoch 244
Loss = 1.5334e-01, PNorm = 45.1507, GNorm = 6.8089, lr_0 = 6.6625e-04
Validation prc-auc = 0.337854
Epoch 245
Validation prc-auc = 0.301790
Epoch 246
Validation prc-auc = 0.229480
Epoch 247
Validation prc-auc = 0.213865
Epoch 248
Validation prc-auc = 0.213571
Epoch 249
Loss = 1.1771e-01, PNorm = 45.1911, GNorm = 1.4893, lr_0 = 6.6056e-04
Validation prc-auc = 0.235787
Epoch 250
Validation prc-auc = 0.238073
Epoch 251
Validation prc-auc = 0.249811
Epoch 252
Validation prc-auc = 0.259830
Epoch 253
Validation prc-auc = 0.259253
Epoch 254
Loss = 6.9421e-02, PNorm = 45.2346, GNorm = 4.1690, lr_0 = 6.5491e-04
Validation prc-auc = 0.238729
Epoch 255
Validation prc-auc = 0.208038
Epoch 256
Validation prc-auc = 0.140184
Epoch 257
Validation prc-auc = 0.137991
Epoch 258
Validation prc-auc = 0.168694
Epoch 259
Loss = 8.1075e-02, PNorm = 45.2748, GNorm = 1.6131, lr_0 = 6.4931e-04
Validation prc-auc = 0.261135
Epoch 260
Validation prc-auc = 0.271454
Epoch 261
Validation prc-auc = 0.274522
Epoch 262
Validation prc-auc = 0.264475
Epoch 263
Validation prc-auc = 0.266398
Epoch 264
Loss = 4.8672e-02, PNorm = 45.3091, GNorm = 2.5527, lr_0 = 6.4376e-04
Validation prc-auc = 0.201799
Epoch 265
Validation prc-auc = 0.249110
Epoch 266
Validation prc-auc = 0.245411
Epoch 267
Validation prc-auc = 0.252261
Epoch 268
Validation prc-auc = 0.254093
Epoch 269
Loss = 4.7076e-02, PNorm = 45.3457, GNorm = 1.1116, lr_0 = 6.3826e-04
Validation prc-auc = 0.257654
Epoch 270
Validation prc-auc = 0.278552
Epoch 271
Validation prc-auc = 0.275205
Epoch 272
Validation prc-auc = 0.296173
Epoch 273
Validation prc-auc = 0.297938
Epoch 274
Loss = 4.8468e-02, PNorm = 45.3789, GNorm = 2.2310, lr_0 = 6.3280e-04
Validation prc-auc = 0.310948
Epoch 275
Validation prc-auc = 0.312510
Epoch 276
Validation prc-auc = 0.326296
Epoch 277
Validation prc-auc = 0.321771
Epoch 278
Validation prc-auc = 0.319497
Epoch 279
Loss = 4.5767e-02, PNorm = 45.4066, GNorm = 2.6228, lr_0 = 6.2739e-04
Validation prc-auc = 0.309222
Epoch 280
Validation prc-auc = 0.308664
Epoch 281
Validation prc-auc = 0.303502
Epoch 282
Validation prc-auc = 0.275684
Epoch 283
Validation prc-auc = 0.280573
Epoch 284
Loss = 8.1432e-02, PNorm = 45.4352, GNorm = 2.9364, lr_0 = 6.2203e-04
Validation prc-auc = 0.310564
Epoch 285
Validation prc-auc = 0.315862
Epoch 286
Validation prc-auc = 0.320778
Epoch 287
Validation prc-auc = 0.325431
Epoch 288
Validation prc-auc = 0.323060
Epoch 289
Loss = 6.9099e-02, PNorm = 45.4606, GNorm = 3.0573, lr_0 = 6.1671e-04
Validation prc-auc = 0.323258
Epoch 290
Validation prc-auc = 0.324619
Epoch 291
Validation prc-auc = 0.302403
Epoch 292
Validation prc-auc = 0.306516
Epoch 293
Validation prc-auc = 0.303724
Epoch 294
Loss = 7.6612e-02, PNorm = 45.4875, GNorm = 3.4082, lr_0 = 6.1144e-04
Validation prc-auc = 0.288552
Epoch 295
Validation prc-auc = 0.285266
Epoch 296
Validation prc-auc = 0.295092
Epoch 297
Validation prc-auc = 0.294591
Epoch 298
Validation prc-auc = 0.238975
Epoch 299
Loss = 5.5945e-02, PNorm = 45.5151, GNorm = 2.1734, lr_0 = 6.0621e-04
Validation prc-auc = 0.227190
Model 0 best validation prc-auc = 0.470401 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.356582
Ensemble test prc-auc = 0.356582
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.096354
Epoch 1
Validation prc-auc = 0.384801
Epoch 2
Validation prc-auc = 0.423275
Epoch 3
Validation prc-auc = 0.170113
Epoch 4
Loss = 5.9923e-01, PNorm = 42.3333, GNorm = 6.3860, lr_0 = 6.5000e-04
Validation prc-auc = 0.136004
Epoch 5
Validation prc-auc = 0.125958
Epoch 6
Validation prc-auc = 0.420824
Epoch 7
Validation prc-auc = 0.404072
Epoch 8
Validation prc-auc = 0.415448
Epoch 9
Loss = 4.8830e-01, PNorm = 42.4346, GNorm = 2.4682, lr_0 = 9.9743e-04
Validation prc-auc = 0.400144
Epoch 10
Validation prc-auc = 0.404412
Epoch 11
Validation prc-auc = 0.381925
Epoch 12
Validation prc-auc = 0.415396
Epoch 13
Validation prc-auc = 0.405300
Epoch 14
Loss = 4.1371e-01, PNorm = 42.5565, GNorm = 4.4530, lr_0 = 9.8890e-04
Validation prc-auc = 0.416211
Epoch 15
Validation prc-auc = 0.327146
Epoch 16
Validation prc-auc = 0.286795
Epoch 17
Validation prc-auc = 0.341395
Epoch 18
Validation prc-auc = 0.322592
Epoch 19
Loss = 4.3655e-01, PNorm = 42.6564, GNorm = 5.0161, lr_0 = 9.8045e-04
Validation prc-auc = 0.335421
Epoch 20
Validation prc-auc = 0.206245
Epoch 21
Validation prc-auc = 0.332766
Epoch 22
Validation prc-auc = 0.328518
Epoch 23
Validation prc-auc = 0.327446
Epoch 24
Loss = 4.3863e-01, PNorm = 42.7460, GNorm = 6.0460, lr_0 = 9.7207e-04
Validation prc-auc = 0.317175
Epoch 25
Validation prc-auc = 0.287291
Epoch 26
Validation prc-auc = 0.307947
Epoch 27
Validation prc-auc = 0.317431
Epoch 28
Validation prc-auc = 0.304661
Epoch 29
Loss = 4.5537e-01, PNorm = 42.8318, GNorm = 3.3594, lr_0 = 9.6376e-04
Validation prc-auc = 0.323502
Epoch 30
Validation prc-auc = 0.326722
Epoch 31
Validation prc-auc = 0.268974
Epoch 32
Validation prc-auc = 0.335595
Epoch 33
Validation prc-auc = 0.307257
Epoch 34
Loss = 2.9163e-01, PNorm = 42.9135, GNorm = 5.2079, lr_0 = 9.5552e-04
Validation prc-auc = 0.321578
Epoch 35
Validation prc-auc = 0.310170
Epoch 36
Validation prc-auc = 0.287918
Epoch 37
Validation prc-auc = 0.246076
Epoch 38
Validation prc-auc = 0.246475
Epoch 39
Loss = 3.1350e-01, PNorm = 42.9952, GNorm = 4.1191, lr_0 = 9.4735e-04
Validation prc-auc = 0.259832
Epoch 40
Validation prc-auc = 0.278309
Epoch 41
Validation prc-auc = 0.263875
Epoch 42
Validation prc-auc = 0.268205
Epoch 43
Validation prc-auc = 0.311353
Epoch 44
Loss = 2.9581e-01, PNorm = 43.0724, GNorm = 3.8040, lr_0 = 9.3925e-04
Validation prc-auc = 0.266129
Epoch 45
Validation prc-auc = 0.247131
Epoch 46
Validation prc-auc = 0.238648
Epoch 47
Validation prc-auc = 0.252957
Epoch 48
Validation prc-auc = 0.256536
Epoch 49
Loss = 2.5555e-01, PNorm = 43.1444, GNorm = 1.8627, lr_0 = 9.3122e-04
Validation prc-auc = 0.255988
Epoch 50
Validation prc-auc = 0.255598
Epoch 51
Validation prc-auc = 0.283013
Epoch 52
Validation prc-auc = 0.289923
Epoch 53
Validation prc-auc = 0.283636
Epoch 54
Loss = 2.2731e-01, PNorm = 43.2084, GNorm = 4.7370, lr_0 = 9.2326e-04
Validation prc-auc = 0.244800
Epoch 55
Validation prc-auc = 0.238399
Epoch 56
Validation prc-auc = 0.215305
Epoch 57
Validation prc-auc = 0.219633
Epoch 58
Validation prc-auc = 0.222651
Epoch 59
Loss = 2.1884e-01, PNorm = 43.2776, GNorm = 2.6584, lr_0 = 9.1537e-04
Validation prc-auc = 0.231682
Epoch 60
Validation prc-auc = 0.238391
Epoch 61
Validation prc-auc = 0.230778
Epoch 62
Validation prc-auc = 0.203103
Epoch 63
Validation prc-auc = 0.210216
Epoch 64
Loss = 2.2298e-01, PNorm = 43.3405, GNorm = 4.3721, lr_0 = 9.0754e-04
Validation prc-auc = 0.211504
Epoch 65
Validation prc-auc = 0.257795
Epoch 66
Validation prc-auc = 0.278711
Epoch 67
Validation prc-auc = 0.287240
Epoch 68
Validation prc-auc = 0.274958
Epoch 69
Loss = 1.8519e-01, PNorm = 43.4030, GNorm = 1.7938, lr_0 = 8.9978e-04
Validation prc-auc = 0.230485
Epoch 70
Validation prc-auc = 0.169053
Epoch 71
Validation prc-auc = 0.178000
Epoch 72
Validation prc-auc = 0.169296
Epoch 73
Validation prc-auc = 0.180689
Epoch 74
Loss = 9.7840e-02, PNorm = 43.4680, GNorm = 1.3796, lr_0 = 8.9209e-04
Validation prc-auc = 0.192942
Epoch 75
Validation prc-auc = 0.218509
Epoch 76
Validation prc-auc = 0.218866
Epoch 77
Validation prc-auc = 0.199446
Epoch 78
Validation prc-auc = 0.182590
Epoch 79
Loss = 1.3704e-01, PNorm = 43.5315, GNorm = 3.1420, lr_0 = 8.8447e-04
Validation prc-auc = 0.189616
Epoch 80
Validation prc-auc = 0.264940
Epoch 81
Validation prc-auc = 0.298329
Epoch 82
Validation prc-auc = 0.303016
Epoch 83
Validation prc-auc = 0.275281
Epoch 84
Loss = 1.9228e-01, PNorm = 43.5908, GNorm = 3.3595, lr_0 = 8.7691e-04
Validation prc-auc = 0.180828
Epoch 85
Validation prc-auc = 0.164465
Epoch 86
Validation prc-auc = 0.190479
Epoch 87
Validation prc-auc = 0.286109
Epoch 88
Validation prc-auc = 0.307467
Epoch 89
Loss = 2.4047e-01, PNorm = 43.6579, GNorm = 6.8760, lr_0 = 8.6941e-04
Validation prc-auc = 0.340228
Epoch 90
Validation prc-auc = 0.373518
Epoch 91
Validation prc-auc = 0.334782
Epoch 92
Validation prc-auc = 0.295474
Epoch 93
Validation prc-auc = 0.307732
Epoch 94
Loss = 1.5027e-01, PNorm = 43.7203, GNorm = 2.7455, lr_0 = 8.6198e-04
Validation prc-auc = 0.234634
Epoch 95
Validation prc-auc = 0.172075
Epoch 96
Validation prc-auc = 0.163904
Epoch 97
Validation prc-auc = 0.189337
Epoch 98
Validation prc-auc = 0.168565
Epoch 99
Loss = 1.5445e-01, PNorm = 43.7775, GNorm = 3.4445, lr_0 = 8.5461e-04
Validation prc-auc = 0.217859
Epoch 100
Validation prc-auc = 0.233174
Epoch 101
Validation prc-auc = 0.248143
Epoch 102
Validation prc-auc = 0.239164
Epoch 103
Validation prc-auc = 0.225097
Epoch 104
Loss = 1.6961e-01, PNorm = 43.8322, GNorm = 2.5694, lr_0 = 8.4730e-04
Validation prc-auc = 0.199190
Epoch 105
Validation prc-auc = 0.176993
Epoch 106
Validation prc-auc = 0.144673
Epoch 107
Validation prc-auc = 0.142080
Epoch 108
Validation prc-auc = 0.137970
Epoch 109
Loss = 1.1498e-01, PNorm = 43.8917, GNorm = 2.3859, lr_0 = 8.4006e-04
Validation prc-auc = 0.222894
Epoch 110
Validation prc-auc = 0.242145
Epoch 111
Validation prc-auc = 0.271095
Epoch 112
Validation prc-auc = 0.280294
Epoch 113
Validation prc-auc = 0.177512
Epoch 114
Loss = 2.2936e-01, PNorm = 43.9546, GNorm = 5.3623, lr_0 = 8.3288e-04
Validation prc-auc = 0.178645
Epoch 115
Validation prc-auc = 0.213594
Epoch 116
Validation prc-auc = 0.219693
Epoch 117
Validation prc-auc = 0.223349
Epoch 118
Validation prc-auc = 0.222878
Epoch 119
Loss = 1.9508e-01, PNorm = 44.0317, GNorm = 3.1480, lr_0 = 8.2576e-04
Validation prc-auc = 0.220666
Epoch 120
Validation prc-auc = 0.295929
Epoch 121
Validation prc-auc = 0.352562
Epoch 122
Validation prc-auc = 0.314720
Epoch 123
Validation prc-auc = 0.311345
Epoch 124
Loss = 2.3342e-01, PNorm = 44.0973, GNorm = 3.9084, lr_0 = 8.1870e-04
Validation prc-auc = 0.251622
Epoch 125
Validation prc-auc = 0.256264
Epoch 126
Validation prc-auc = 0.245796
Epoch 127
Validation prc-auc = 0.214534
Epoch 128
Validation prc-auc = 0.191420
Epoch 129
Loss = 1.6008e-01, PNorm = 44.1554, GNorm = 4.7805, lr_0 = 8.1170e-04
Validation prc-auc = 0.190953
Epoch 130
Validation prc-auc = 0.244838
Epoch 131
Validation prc-auc = 0.252420
Epoch 132
Validation prc-auc = 0.241514
Epoch 133
Validation prc-auc = 0.240095
Epoch 134
Loss = 1.5063e-01, PNorm = 44.2108, GNorm = 3.6871, lr_0 = 8.0476e-04
Validation prc-auc = 0.240741
Epoch 135
Validation prc-auc = 0.242604
Epoch 136
Validation prc-auc = 0.252578
Epoch 137
Validation prc-auc = 0.247783
Epoch 138
Validation prc-auc = 0.247764
Epoch 139
Loss = 1.0799e-01, PNorm = 44.2687, GNorm = 1.5669, lr_0 = 7.9788e-04
Validation prc-auc = 0.218819
Epoch 140
Validation prc-auc = 0.228168
Epoch 141
Validation prc-auc = 0.214426
Epoch 142
Validation prc-auc = 0.222436
Epoch 143
Validation prc-auc = 0.227338
Epoch 144
Loss = 1.6227e-01, PNorm = 44.3205, GNorm = 2.2432, lr_0 = 7.9106e-04
Validation prc-auc = 0.252025
Epoch 145
Validation prc-auc = 0.263052
Epoch 146
Validation prc-auc = 0.261952
Epoch 147
Validation prc-auc = 0.197003
Epoch 148
Validation prc-auc = 0.179260
Epoch 149
Loss = 2.0564e-01, PNorm = 44.3627, GNorm = 2.7948, lr_0 = 7.8430e-04
Validation prc-auc = 0.165678
Epoch 150
Validation prc-auc = 0.159070
Epoch 151
Validation prc-auc = 0.205557
Epoch 152
Validation prc-auc = 0.214892
Epoch 153
Validation prc-auc = 0.214990
Epoch 154
Loss = 1.6971e-01, PNorm = 44.4066, GNorm = 4.4598, lr_0 = 7.7759e-04
Validation prc-auc = 0.273677
Epoch 155
Validation prc-auc = 0.315027
Epoch 156
Validation prc-auc = 0.318605
Epoch 157
Validation prc-auc = 0.298339
Epoch 158
Validation prc-auc = 0.250666
Epoch 159
Loss = 4.4534e-02, PNorm = 44.4555, GNorm = 1.1520, lr_0 = 7.7095e-04
Validation prc-auc = 0.246462
Epoch 160
Validation prc-auc = 0.245537
Epoch 161
Validation prc-auc = 0.246714
Epoch 162
Validation prc-auc = 0.180001
Epoch 163
Validation prc-auc = 0.151642
Epoch 164
Loss = 1.8066e-01, PNorm = 44.5019, GNorm = 3.8783, lr_0 = 7.6436e-04
Validation prc-auc = 0.148548
Epoch 165
Validation prc-auc = 0.255808
Epoch 166
Validation prc-auc = 0.313745
Epoch 167
Validation prc-auc = 0.326938
Epoch 168
Validation prc-auc = 0.316880
Epoch 169
Loss = 1.2094e-01, PNorm = 44.5652, GNorm = 2.1102, lr_0 = 7.5782e-04
Validation prc-auc = 0.278300
Epoch 170
Validation prc-auc = 0.289032
Epoch 171
Validation prc-auc = 0.238254
Epoch 172
Validation prc-auc = 0.243126
Epoch 173
Validation prc-auc = 0.269952
Epoch 174
Loss = 1.3689e-01, PNorm = 44.6167, GNorm = 5.7397, lr_0 = 7.5134e-04
Validation prc-auc = 0.320417
Epoch 175
Validation prc-auc = 0.342354
Epoch 176
Validation prc-auc = 0.373849
Epoch 177
Validation prc-auc = 0.374881
Epoch 178
Validation prc-auc = 0.347003
Epoch 179
Loss = 5.6060e-02, PNorm = 44.6635, GNorm = 2.4437, lr_0 = 7.4492e-04
Validation prc-auc = 0.338449
Epoch 180
Validation prc-auc = 0.304327
Epoch 181
Validation prc-auc = 0.308797
Epoch 182
Validation prc-auc = 0.320804
Epoch 183
Validation prc-auc = 0.319730
Epoch 184
Loss = 4.3685e-02, PNorm = 44.7062, GNorm = 1.1574, lr_0 = 7.3855e-04
Validation prc-auc = 0.318917
Epoch 185
Validation prc-auc = 0.329955
Epoch 186
Validation prc-auc = 0.352509
Epoch 187
Validation prc-auc = 0.326659
Epoch 188
Validation prc-auc = 0.327157
Epoch 189
Loss = 7.4916e-02, PNorm = 44.7495, GNorm = 2.4712, lr_0 = 7.3224e-04
Validation prc-auc = 0.306838
Epoch 190
Validation prc-auc = 0.291950
Epoch 191
Validation prc-auc = 0.285334
Epoch 192
Validation prc-auc = 0.242203
Epoch 193
Validation prc-auc = 0.236101
Epoch 194
Loss = 1.2554e-01, PNorm = 44.7857, GNorm = 3.3201, lr_0 = 7.2598e-04
Validation prc-auc = 0.228762
Epoch 195
Validation prc-auc = 0.260648
Epoch 196
Validation prc-auc = 0.189590
Epoch 197
Validation prc-auc = 0.200801
Epoch 198
Validation prc-auc = 0.206340
Epoch 199
Loss = 9.5721e-02, PNorm = 44.8168, GNorm = 2.1953, lr_0 = 7.1977e-04
Validation prc-auc = 0.228550
Epoch 200
Validation prc-auc = 0.300350
Epoch 201
Validation prc-auc = 0.288983
Epoch 202
Validation prc-auc = 0.292953
Epoch 203
Validation prc-auc = 0.291731
Epoch 204
Loss = 6.7129e-02, PNorm = 44.8520, GNorm = 2.8565, lr_0 = 7.1362e-04
Validation prc-auc = 0.264645
Epoch 205
Validation prc-auc = 0.239012
Epoch 206
Validation prc-auc = 0.269879
Epoch 207
Validation prc-auc = 0.205702
Epoch 208
Validation prc-auc = 0.241733
Epoch 209
Loss = 8.2647e-02, PNorm = 44.8902, GNorm = 0.8849, lr_0 = 7.0752e-04
Validation prc-auc = 0.261373
Epoch 210
Validation prc-auc = 0.286127
Epoch 211
Validation prc-auc = 0.293448
Epoch 212
Validation prc-auc = 0.291070
Epoch 213
Validation prc-auc = 0.302234
Epoch 214
Loss = 1.3081e-01, PNorm = 44.9305, GNorm = 2.3742, lr_0 = 7.0147e-04
Validation prc-auc = 0.260691
Epoch 215
Validation prc-auc = 0.250020
Epoch 216
Validation prc-auc = 0.249405
Epoch 217
Validation prc-auc = 0.266029
Epoch 218
Validation prc-auc = 0.318632
Epoch 219
Loss = 5.4250e-02, PNorm = 44.9736, GNorm = 1.6510, lr_0 = 6.9548e-04
Validation prc-auc = 0.323426
Epoch 220
Validation prc-auc = 0.321120
Epoch 221
Validation prc-auc = 0.316373
Epoch 222
Validation prc-auc = 0.312734
Epoch 223
Validation prc-auc = 0.298076
Epoch 224
Loss = 8.5929e-02, PNorm = 45.0106, GNorm = 6.1235, lr_0 = 6.8953e-04
Validation prc-auc = 0.298543
Epoch 225
Validation prc-auc = 0.332587
Epoch 226
Validation prc-auc = 0.320599
Epoch 227
Validation prc-auc = 0.304133
Epoch 228
Validation prc-auc = 0.288275
Epoch 229
Loss = 1.2779e-01, PNorm = 45.0451, GNorm = 2.6523, lr_0 = 6.8364e-04
Validation prc-auc = 0.275735
Epoch 230
Validation prc-auc = 0.275439
Epoch 231
Validation prc-auc = 0.274156
Epoch 232
Validation prc-auc = 0.234379
Epoch 233
Validation prc-auc = 0.232826
Epoch 234
Loss = 6.0890e-02, PNorm = 45.0772, GNorm = 1.0968, lr_0 = 6.7779e-04
Validation prc-auc = 0.272782
Epoch 235
Validation prc-auc = 0.291788
Epoch 236
Validation prc-auc = 0.312262
Epoch 237
Validation prc-auc = 0.339359
Epoch 238
Validation prc-auc = 0.325390
Epoch 239
Loss = 5.2122e-02, PNorm = 45.1100, GNorm = 2.3438, lr_0 = 6.7200e-04
Validation prc-auc = 0.311387
Epoch 240
Validation prc-auc = 0.267473
Epoch 241
Validation prc-auc = 0.225163
Epoch 242
Validation prc-auc = 0.230830
Epoch 243
Validation prc-auc = 0.269299
Epoch 244
Loss = 1.2253e-01, PNorm = 45.1475, GNorm = 2.2418, lr_0 = 6.6625e-04
Validation prc-auc = 0.291689
Epoch 245
Validation prc-auc = 0.321491
Epoch 246
Validation prc-auc = 0.325630
Epoch 247
Validation prc-auc = 0.305495
Epoch 248
Validation prc-auc = 0.298305
Epoch 249
Loss = 5.7305e-02, PNorm = 45.1857, GNorm = 1.5311, lr_0 = 6.6056e-04
Validation prc-auc = 0.287406
Epoch 250
Validation prc-auc = 0.276260
Epoch 251
Validation prc-auc = 0.254836
Epoch 252
Validation prc-auc = 0.244235
Epoch 253
Validation prc-auc = 0.245799
Epoch 254
Loss = 7.5126e-02, PNorm = 45.2246, GNorm = 1.5340, lr_0 = 6.5491e-04
Validation prc-auc = 0.242902
Epoch 255
Validation prc-auc = 0.283776
Epoch 256
Validation prc-auc = 0.316479
Epoch 257
Validation prc-auc = 0.347353
Epoch 258
Validation prc-auc = 0.361071
Epoch 259
Loss = 1.5597e-01, PNorm = 45.2611, GNorm = 4.3281, lr_0 = 6.4931e-04
Validation prc-auc = 0.342708
Epoch 260
Validation prc-auc = 0.303417
Epoch 261
Validation prc-auc = 0.282439
Epoch 262
Validation prc-auc = 0.237676
Epoch 263
Validation prc-auc = 0.232873
Epoch 264
Loss = 4.5324e-02, PNorm = 45.2945, GNorm = 1.2338, lr_0 = 6.4376e-04
Validation prc-auc = 0.241092
Epoch 265
Validation prc-auc = 0.247225
Epoch 266
Validation prc-auc = 0.251573
Epoch 267
Validation prc-auc = 0.258938
Epoch 268
Validation prc-auc = 0.290945
Epoch 269
Loss = 4.2411e-02, PNorm = 45.3264, GNorm = 1.6023, lr_0 = 6.3826e-04
Validation prc-auc = 0.282218
Epoch 270
Validation prc-auc = 0.288106
Epoch 271
Validation prc-auc = 0.283761
Epoch 272
Validation prc-auc = 0.279171
Epoch 273
Validation prc-auc = 0.295398
Epoch 274
Loss = 5.5035e-02, PNorm = 45.3616, GNorm = 2.3997, lr_0 = 6.3280e-04
Validation prc-auc = 0.305742
Epoch 275
Validation prc-auc = 0.300380
Epoch 276
Validation prc-auc = 0.303208
Epoch 277
Validation prc-auc = 0.302870
Epoch 278
Validation prc-auc = 0.316870
Epoch 279
Loss = 9.6846e-02, PNorm = 45.3918, GNorm = 2.2497, lr_0 = 6.2739e-04
Validation prc-auc = 0.310979
Epoch 280
Validation prc-auc = 0.295745
Epoch 281
Validation prc-auc = 0.261804
Epoch 282
Validation prc-auc = 0.256491
Epoch 283
Validation prc-auc = 0.202096
Epoch 284
Loss = 9.3964e-02, PNorm = 45.4216, GNorm = 1.8643, lr_0 = 6.2203e-04
Validation prc-auc = 0.210268
Epoch 285
Validation prc-auc = 0.221822
Epoch 286
Validation prc-auc = 0.222561
Epoch 287
Validation prc-auc = 0.224466
Epoch 288
Validation prc-auc = 0.219306
Epoch 289
Loss = 5.0043e-02, PNorm = 45.4552, GNorm = 2.0853, lr_0 = 6.1671e-04
Validation prc-auc = 0.209656
Epoch 290
Validation prc-auc = 0.193495
Epoch 291
Validation prc-auc = 0.166148
Epoch 292
Validation prc-auc = 0.164163
Epoch 293
Validation prc-auc = 0.209337
Epoch 294
Loss = 5.0053e-02, PNorm = 45.4958, GNorm = 1.6608, lr_0 = 6.1144e-04
Validation prc-auc = 0.249898
Epoch 295
Validation prc-auc = 0.273929
Epoch 296
Validation prc-auc = 0.302904
Epoch 297
Validation prc-auc = 0.317243
Epoch 298
Validation prc-auc = 0.309016
Epoch 299
Loss = 4.3305e-02, PNorm = 45.5319, GNorm = 2.6434, lr_0 = 6.0621e-04
Validation prc-auc = 0.287579
Model 0 best validation prc-auc = 0.423275 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.372415
Ensemble test prc-auc = 0.372415
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.117376
Epoch 1
Validation prc-auc = 0.412513
Epoch 2
Validation prc-auc = 0.426034
Epoch 3
Validation prc-auc = 0.425097
Epoch 4
Loss = 6.1538e-01, PNorm = 42.3312, GNorm = 7.8870, lr_0 = 6.5000e-04
Validation prc-auc = 0.425593
Epoch 5
Validation prc-auc = 0.402422
Epoch 6
Validation prc-auc = 0.365409
Epoch 7
Validation prc-auc = 0.171532
Epoch 8
Validation prc-auc = 0.353737
Epoch 9
Loss = 4.7348e-01, PNorm = 42.4311, GNorm = 3.3247, lr_0 = 9.9743e-04
Validation prc-auc = 0.317067
Epoch 10
Validation prc-auc = 0.188479
Epoch 11
Validation prc-auc = 0.152679
Epoch 12
Validation prc-auc = 0.140522
Epoch 13
Validation prc-auc = 0.178111
Epoch 14
Loss = 4.2758e-01, PNorm = 42.5544, GNorm = 6.4824, lr_0 = 9.8890e-04
Validation prc-auc = 0.247524
Epoch 15
Validation prc-auc = 0.362671
Epoch 16
Validation prc-auc = 0.361653
Epoch 17
Validation prc-auc = 0.200875
Epoch 18
Validation prc-auc = 0.371604
Epoch 19
Loss = 4.4376e-01, PNorm = 42.6556, GNorm = 2.8405, lr_0 = 9.8045e-04
Validation prc-auc = 0.134521
Epoch 20
Validation prc-auc = 0.359542
Epoch 21
Validation prc-auc = 0.347201
Epoch 22
Validation prc-auc = 0.305116
Epoch 23
Validation prc-auc = 0.316278
Epoch 24
Loss = 3.6054e-01, PNorm = 42.7425, GNorm = 4.6501, lr_0 = 9.7207e-04
Validation prc-auc = 0.254753
Epoch 25
Validation prc-auc = 0.322169
Epoch 26
Validation prc-auc = 0.317745
Epoch 27
Validation prc-auc = 0.284354
Epoch 28
Validation prc-auc = 0.282700
Epoch 29
Loss = 3.5535e-01, PNorm = 42.8274, GNorm = 4.8784, lr_0 = 9.6376e-04
Validation prc-auc = 0.298807
Epoch 30
Validation prc-auc = 0.346637
Epoch 31
Validation prc-auc = 0.340955
Epoch 32
Validation prc-auc = 0.305268
Epoch 33
Validation prc-auc = 0.280004
Epoch 34
Loss = 3.1930e-01, PNorm = 42.9121, GNorm = 3.3367, lr_0 = 9.5552e-04
Validation prc-auc = 0.215571
Epoch 35
Validation prc-auc = 0.199007
Epoch 36
Validation prc-auc = 0.243058
Epoch 37
Validation prc-auc = 0.272501
Epoch 38
Validation prc-auc = 0.311746
Epoch 39
Loss = 3.7354e-01, PNorm = 42.9877, GNorm = 13.8281, lr_0 = 9.4735e-04
Validation prc-auc = 0.300402
Epoch 40
Validation prc-auc = 0.230929
Epoch 41
Validation prc-auc = 0.358786
Epoch 42
Validation prc-auc = 0.307453
Epoch 43
Validation prc-auc = 0.269743
Epoch 44
Loss = 3.0210e-01, PNorm = 43.0689, GNorm = 1.9866, lr_0 = 9.3925e-04
Validation prc-auc = 0.256945
Epoch 45
Validation prc-auc = 0.310316
Epoch 46
Validation prc-auc = 0.285946
Epoch 47
Validation prc-auc = 0.224558
Epoch 48
Validation prc-auc = 0.215593
Epoch 49
Loss = 2.8404e-01, PNorm = 43.1385, GNorm = 3.1678, lr_0 = 9.3122e-04
Validation prc-auc = 0.209329
Epoch 50
Validation prc-auc = 0.220759
Epoch 51
Validation prc-auc = 0.259804
Epoch 52
Validation prc-auc = 0.237719
Epoch 53
Validation prc-auc = 0.211471
Epoch 54
Loss = 2.3813e-01, PNorm = 43.2045, GNorm = 2.2164, lr_0 = 9.2326e-04
Validation prc-auc = 0.218836
Epoch 55
Validation prc-auc = 0.235901
Epoch 56
Validation prc-auc = 0.285294
Epoch 57
Validation prc-auc = 0.269346
Epoch 58
Validation prc-auc = 0.312369
Epoch 59
Loss = 3.1160e-01, PNorm = 43.2702, GNorm = 5.3915, lr_0 = 9.1537e-04
Validation prc-auc = 0.303817
Epoch 60
Validation prc-auc = 0.261324
Epoch 61
Validation prc-auc = 0.225649
Epoch 62
Validation prc-auc = 0.267501
Epoch 63
Validation prc-auc = 0.259946
Epoch 64
Loss = 2.0748e-01, PNorm = 43.3374, GNorm = 2.2540, lr_0 = 9.0754e-04
Validation prc-auc = 0.251027
Epoch 65
Validation prc-auc = 0.277716
Epoch 66
Validation prc-auc = 0.308312
Epoch 67
Validation prc-auc = 0.286318
Epoch 68
Validation prc-auc = 0.187757
Epoch 69
Loss = 1.8247e-01, PNorm = 43.4128, GNorm = 1.5381, lr_0 = 8.9978e-04
Validation prc-auc = 0.282560
Epoch 70
Validation prc-auc = 0.310950
Epoch 71
Validation prc-auc = 0.310916
Epoch 72
Validation prc-auc = 0.322799
Epoch 73
Validation prc-auc = 0.293340
Epoch 74
Loss = 2.4087e-01, PNorm = 43.4840, GNorm = 2.7197, lr_0 = 8.9209e-04
Validation prc-auc = 0.289295
Epoch 75
Validation prc-auc = 0.266557
Epoch 76
Validation prc-auc = 0.229697
Epoch 77
Validation prc-auc = 0.207627
Epoch 78
Validation prc-auc = 0.198757
Epoch 79
Loss = 2.2761e-01, PNorm = 43.5499, GNorm = 5.6674, lr_0 = 8.8447e-04
Validation prc-auc = 0.238526
Epoch 80
Validation prc-auc = 0.265863
Epoch 81
Validation prc-auc = 0.292934
Epoch 82
Validation prc-auc = 0.275119
Epoch 83
Validation prc-auc = 0.248840
Epoch 84
Loss = 2.5152e-01, PNorm = 43.6121, GNorm = 2.2991, lr_0 = 8.7691e-04
Validation prc-auc = 0.307431
Epoch 85
Validation prc-auc = 0.242938
Epoch 86
Validation prc-auc = 0.256936
Epoch 87
Validation prc-auc = 0.287547
Epoch 88
Validation prc-auc = 0.332786
Epoch 89
Loss = 2.0324e-01, PNorm = 43.6672, GNorm = 4.6134, lr_0 = 8.6941e-04
Validation prc-auc = 0.308663
Epoch 90
Validation prc-auc = 0.234193
Epoch 91
Validation prc-auc = 0.222617
Epoch 92
Validation prc-auc = 0.231887
Epoch 93
Validation prc-auc = 0.253805
Epoch 94
Loss = 1.9048e-01, PNorm = 43.7165, GNorm = 2.6937, lr_0 = 8.6198e-04
Validation prc-auc = 0.282197
Epoch 95
Validation prc-auc = 0.272404
Epoch 96
Validation prc-auc = 0.261299
Epoch 97
Validation prc-auc = 0.253976
Epoch 98
Validation prc-auc = 0.252087
Epoch 99
Loss = 1.2266e-01, PNorm = 43.7724, GNorm = 2.0054, lr_0 = 8.5461e-04
Validation prc-auc = 0.243043
Epoch 100
Validation prc-auc = 0.220271
Epoch 101
Validation prc-auc = 0.211750
Epoch 102
Validation prc-auc = 0.245160
Epoch 103
Validation prc-auc = 0.225185
Epoch 104
Loss = 1.2301e-01, PNorm = 43.8228, GNorm = 4.1184, lr_0 = 8.4730e-04
Validation prc-auc = 0.237474
Epoch 105
Validation prc-auc = 0.236087
Epoch 106
Validation prc-auc = 0.221903
Epoch 107
Validation prc-auc = 0.277015
Epoch 108
Validation prc-auc = 0.287137
Epoch 109
Loss = 1.1324e-01, PNorm = 43.8794, GNorm = 2.0454, lr_0 = 8.4006e-04
Validation prc-auc = 0.332850
Epoch 110
Validation prc-auc = 0.290338
Epoch 111
Validation prc-auc = 0.269735
Epoch 112
Validation prc-auc = 0.256303
Epoch 113
Validation prc-auc = 0.260127
Epoch 114
Loss = 1.9185e-01, PNorm = 43.9357, GNorm = 3.8797, lr_0 = 8.3288e-04
Validation prc-auc = 0.271468
Epoch 115
Validation prc-auc = 0.323605
Epoch 116
Validation prc-auc = 0.343067
Epoch 117
Validation prc-auc = 0.295540
Epoch 118
Validation prc-auc = 0.211993
Epoch 119
Loss = 2.8306e-01, PNorm = 43.9891, GNorm = 2.0058, lr_0 = 8.2576e-04
Validation prc-auc = 0.205435
Epoch 120
Validation prc-auc = 0.207445
Epoch 121
Validation prc-auc = 0.229158
Epoch 122
Validation prc-auc = 0.284518
Epoch 123
Validation prc-auc = 0.265550
Epoch 124
Loss = 2.2409e-01, PNorm = 44.0512, GNorm = 3.5348, lr_0 = 8.1870e-04
Validation prc-auc = 0.261094
Epoch 125
Validation prc-auc = 0.268558
Epoch 126
Validation prc-auc = 0.228196
Epoch 127
Validation prc-auc = 0.197874
Epoch 128
Validation prc-auc = 0.194683
Epoch 129
Loss = 1.2698e-01, PNorm = 44.1053, GNorm = 1.4162, lr_0 = 8.1170e-04
Validation prc-auc = 0.197720
Epoch 130
Validation prc-auc = 0.221232
Epoch 131
Validation prc-auc = 0.264815
Epoch 132
Validation prc-auc = 0.272708
Epoch 133
Validation prc-auc = 0.268887
Epoch 134
Loss = 1.5195e-01, PNorm = 44.1570, GNorm = 2.3790, lr_0 = 8.0476e-04
Validation prc-auc = 0.315562
Epoch 135
Validation prc-auc = 0.309206
Epoch 136
Validation prc-auc = 0.307754
Epoch 137
Validation prc-auc = 0.316485
Epoch 138
Validation prc-auc = 0.280564
Epoch 139
Loss = 1.5365e-01, PNorm = 44.1985, GNorm = 3.0901, lr_0 = 7.9788e-04
Validation prc-auc = 0.275815
Epoch 140
Validation prc-auc = 0.319484
Epoch 141
Validation prc-auc = 0.307109
Epoch 142
Validation prc-auc = 0.320399
Epoch 143
Validation prc-auc = 0.311919
Epoch 144
Loss = 1.5039e-01, PNorm = 44.2463, GNorm = 2.7485, lr_0 = 7.9106e-04
Validation prc-auc = 0.309955
Epoch 145
Validation prc-auc = 0.306964
Epoch 146
Validation prc-auc = 0.317807
Epoch 147
Validation prc-auc = 0.319343
Epoch 148
Validation prc-auc = 0.304930
Epoch 149
Loss = 1.3310e-01, PNorm = 44.2926, GNorm = 2.6961, lr_0 = 7.8430e-04
Validation prc-auc = 0.278460
Epoch 150
Validation prc-auc = 0.198454
Epoch 151
Validation prc-auc = 0.172238
Epoch 152
Validation prc-auc = 0.134970
Epoch 153
Validation prc-auc = 0.150234
Epoch 154
Loss = 1.2164e-01, PNorm = 44.3510, GNorm = 2.6772, lr_0 = 7.7759e-04
Validation prc-auc = 0.205133
Epoch 155
Validation prc-auc = 0.308948
Epoch 156
Validation prc-auc = 0.269606
Epoch 157
Validation prc-auc = 0.298269
Epoch 158
Validation prc-auc = 0.361064
Epoch 159
Loss = 1.2877e-01, PNorm = 44.4095, GNorm = 2.2769, lr_0 = 7.7095e-04
Validation prc-auc = 0.348199
Epoch 160
Validation prc-auc = 0.339578
Epoch 161
Validation prc-auc = 0.310449
Epoch 162
Validation prc-auc = 0.303771
Epoch 163
Validation prc-auc = 0.282902
Epoch 164
Loss = 1.0603e-01, PNorm = 44.4569, GNorm = 2.6062, lr_0 = 7.6436e-04
Validation prc-auc = 0.280209
Epoch 165
Validation prc-auc = 0.244183
Epoch 166
Validation prc-auc = 0.244454
Epoch 167
Validation prc-auc = 0.232718
Epoch 168
Validation prc-auc = 0.213121
Epoch 169
Loss = 1.2358e-01, PNorm = 44.4963, GNorm = 2.5816, lr_0 = 7.5782e-04
Validation prc-auc = 0.213789
Epoch 170
Validation prc-auc = 0.260796
Epoch 171
Validation prc-auc = 0.250819
Epoch 172
Validation prc-auc = 0.244178
Epoch 173
Validation prc-auc = 0.233955
Epoch 174
Loss = 1.5368e-01, PNorm = 44.5360, GNorm = 1.1104, lr_0 = 7.5134e-04
Validation prc-auc = 0.230134
Epoch 175
Validation prc-auc = 0.251678
Epoch 176
Validation prc-auc = 0.279046
Epoch 177
Validation prc-auc = 0.298225
Epoch 178
Validation prc-auc = 0.265991
Epoch 179
Loss = 1.0365e-01, PNorm = 44.5775, GNorm = 3.2640, lr_0 = 7.4492e-04
Validation prc-auc = 0.264613
Epoch 180
Validation prc-auc = 0.299919
Epoch 181
Validation prc-auc = 0.279862
Epoch 182
Validation prc-auc = 0.265276
Epoch 183
Validation prc-auc = 0.261645
Epoch 184
Loss = 2.0049e-01, PNorm = 44.6173, GNorm = 2.8160, lr_0 = 7.3855e-04
Validation prc-auc = 0.284049
Epoch 185
Validation prc-auc = 0.296584
Epoch 186
Validation prc-auc = 0.321010
Epoch 187
Validation prc-auc = 0.302927
Epoch 188
Validation prc-auc = 0.294480
Epoch 189
Loss = 6.3892e-02, PNorm = 44.6542, GNorm = 0.8414, lr_0 = 7.3224e-04
Validation prc-auc = 0.277795
Epoch 190
Validation prc-auc = 0.281113
Epoch 191
Validation prc-auc = 0.272266
Epoch 192
Validation prc-auc = 0.254585
Epoch 193
Validation prc-auc = 0.253765
Epoch 194
Loss = 1.9602e-01, PNorm = 44.6971, GNorm = 2.4731, lr_0 = 7.2598e-04
Validation prc-auc = 0.276777
Epoch 195
Validation prc-auc = 0.268321
Epoch 196
Validation prc-auc = 0.274940
Epoch 197
Validation prc-auc = 0.280684
Epoch 198
Validation prc-auc = 0.326383
Epoch 199
Loss = 4.8012e-02, PNorm = 44.7436, GNorm = 1.1545, lr_0 = 7.1977e-04
Validation prc-auc = 0.331384
Epoch 200
Validation prc-auc = 0.337117
Epoch 201
Validation prc-auc = 0.351144
Epoch 202
Validation prc-auc = 0.346632
Epoch 203
Validation prc-auc = 0.340328
Epoch 204
Loss = 9.4133e-02, PNorm = 44.7796, GNorm = 3.0403, lr_0 = 7.1362e-04
Validation prc-auc = 0.349991
Epoch 205
Validation prc-auc = 0.354338
Epoch 206
Validation prc-auc = 0.338478
Epoch 207
Validation prc-auc = 0.296253
Epoch 208
Validation prc-auc = 0.297876
Epoch 209
Loss = 1.9185e-01, PNorm = 44.8200, GNorm = 6.6927, lr_0 = 7.0752e-04
Validation prc-auc = 0.291346
Epoch 210
Validation prc-auc = 0.278834
Epoch 211
Validation prc-auc = 0.261965
Epoch 212
Validation prc-auc = 0.265333
Epoch 213
Validation prc-auc = 0.259197
Epoch 214
Loss = 7.7162e-02, PNorm = 44.8644, GNorm = 1.8971, lr_0 = 7.0147e-04
Validation prc-auc = 0.264515
Epoch 215
Validation prc-auc = 0.263909
Epoch 216
Validation prc-auc = 0.287786
Epoch 217
Validation prc-auc = 0.298149
Epoch 218
Validation prc-auc = 0.343984
Epoch 219
Loss = 6.9475e-02, PNorm = 44.9026, GNorm = 3.1340, lr_0 = 6.9548e-04
Validation prc-auc = 0.351674
Epoch 220
Validation prc-auc = 0.382172
Epoch 221
Validation prc-auc = 0.371931
Epoch 222
Validation prc-auc = 0.364798
Epoch 223
Validation prc-auc = 0.302603
Epoch 224
Loss = 8.3939e-02, PNorm = 44.9345, GNorm = 2.8046, lr_0 = 6.8953e-04
Validation prc-auc = 0.245409
Epoch 225
Validation prc-auc = 0.224164
Epoch 226
Validation prc-auc = 0.237343
Epoch 227
Validation prc-auc = 0.246757
Epoch 228
Validation prc-auc = 0.258153
Epoch 229
Loss = 3.9249e-02, PNorm = 44.9748, GNorm = 1.7022, lr_0 = 6.8364e-04
Validation prc-auc = 0.277356
Epoch 230
Validation prc-auc = 0.290278
Epoch 231
Validation prc-auc = 0.299805
Epoch 232
Validation prc-auc = 0.295990
Epoch 233
Validation prc-auc = 0.296023
Epoch 234
Loss = 9.5032e-02, PNorm = 45.0163, GNorm = 1.9309, lr_0 = 6.7779e-04
Validation prc-auc = 0.295289
Epoch 235
Validation prc-auc = 0.298872
Epoch 236
Validation prc-auc = 0.300385
Epoch 237
Validation prc-auc = 0.297185
Epoch 238
Validation prc-auc = 0.303362
Epoch 239
Loss = 2.8099e-02, PNorm = 45.0465, GNorm = 2.0341, lr_0 = 6.7200e-04
Validation prc-auc = 0.290716
Epoch 240
Validation prc-auc = 0.278485
Epoch 241
Validation prc-auc = 0.296206
Epoch 242
Validation prc-auc = 0.309786
Epoch 243
Validation prc-auc = 0.334707
Epoch 244
Loss = 5.0743e-02, PNorm = 45.0773, GNorm = 1.2052, lr_0 = 6.6625e-04
Validation prc-auc = 0.351691
Epoch 245
Validation prc-auc = 0.348093
Epoch 246
Validation prc-auc = 0.338579
Epoch 247
Validation prc-auc = 0.325667
Epoch 248
Validation prc-auc = 0.283337
Epoch 249
Loss = 5.2786e-02, PNorm = 45.1086, GNorm = 2.8963, lr_0 = 6.6056e-04
Validation prc-auc = 0.245431
Epoch 250
Validation prc-auc = 0.241815
Epoch 251
Validation prc-auc = 0.242299
Epoch 252
Validation prc-auc = 0.307717
Epoch 253
Validation prc-auc = 0.322629
Epoch 254
Loss = 9.0955e-02, PNorm = 45.1364, GNorm = 2.9540, lr_0 = 6.5491e-04
Validation prc-auc = 0.318306
Epoch 255
Validation prc-auc = 0.312681
Epoch 256
Validation prc-auc = 0.300822
Epoch 257
Validation prc-auc = 0.268541
Epoch 258
Validation prc-auc = 0.299458
Epoch 259
Loss = 4.2590e-02, PNorm = 45.1678, GNorm = 1.1778, lr_0 = 6.4931e-04
Validation prc-auc = 0.308062
Epoch 260
Validation prc-auc = 0.320315
Epoch 261
Validation prc-auc = 0.344963
Epoch 262
Validation prc-auc = 0.319903
Epoch 263
Validation prc-auc = 0.315232
Epoch 264
Loss = 4.5531e-02, PNorm = 45.1995, GNorm = 3.0974, lr_0 = 6.4376e-04
Validation prc-auc = 0.311750
Epoch 265
Validation prc-auc = 0.336720
Epoch 266
Validation prc-auc = 0.333771
Epoch 267
Validation prc-auc = 0.332910
Epoch 268
Validation prc-auc = 0.335169
Epoch 269
Loss = 2.7336e-02, PNorm = 45.2268, GNorm = 0.6560, lr_0 = 6.3826e-04
Validation prc-auc = 0.299564
Epoch 270
Validation prc-auc = 0.295580
Epoch 271
Validation prc-auc = 0.316761
Epoch 272
Validation prc-auc = 0.317878
Epoch 273
Validation prc-auc = 0.324690
Epoch 274
Loss = 3.5548e-02, PNorm = 45.2540, GNorm = 1.9972, lr_0 = 6.3280e-04
Validation prc-auc = 0.334418
Epoch 275
Validation prc-auc = 0.309763
Epoch 276
Validation prc-auc = 0.299286
Epoch 277
Validation prc-auc = 0.313854
Epoch 278
Validation prc-auc = 0.305035
Epoch 279
Loss = 9.4434e-02, PNorm = 45.2832, GNorm = 5.3208, lr_0 = 6.2739e-04
Validation prc-auc = 0.288981
Epoch 280
Validation prc-auc = 0.252617
Epoch 281
Validation prc-auc = 0.224380
Epoch 282
Validation prc-auc = 0.163428
Epoch 283
Validation prc-auc = 0.166264
Epoch 284
Loss = 1.1919e-01, PNorm = 45.3197, GNorm = 3.4601, lr_0 = 6.2203e-04
Validation prc-auc = 0.246357
Epoch 285
Validation prc-auc = 0.307188
Epoch 286
Validation prc-auc = 0.355314
Epoch 287
Validation prc-auc = 0.367282
Epoch 288
Validation prc-auc = 0.317158
Epoch 289
Loss = 7.4774e-02, PNorm = 45.3690, GNorm = 3.3591, lr_0 = 6.1671e-04
Validation prc-auc = 0.290728
Epoch 290
Validation prc-auc = 0.280784
Epoch 291
Validation prc-auc = 0.256804
Epoch 292
Validation prc-auc = 0.251370
Epoch 293
Validation prc-auc = 0.313056
Epoch 294
Loss = 2.5654e-02, PNorm = 45.4103, GNorm = 1.2148, lr_0 = 6.1144e-04
Validation prc-auc = 0.317277
Epoch 295
Validation prc-auc = 0.334705
Epoch 296
Validation prc-auc = 0.339254
Epoch 297
Validation prc-auc = 0.321651
Epoch 298
Validation prc-auc = 0.298893
Epoch 299
Loss = 7.4293e-02, PNorm = 45.4409, GNorm = 1.3030, lr_0 = 6.0621e-04
Validation prc-auc = 0.283886
Model 0 best validation prc-auc = 0.426034 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.474073
Ensemble test prc-auc = 0.474073
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.194228
Epoch 1
Validation prc-auc = 0.199832
Epoch 2
Validation prc-auc = 0.255684
Epoch 3
Validation prc-auc = 0.136305
Epoch 4
Loss = 5.9537e-01, PNorm = 42.3309, GNorm = 5.1064, lr_0 = 6.5000e-04
Validation prc-auc = 0.169664
Epoch 5
Validation prc-auc = 0.149880
Epoch 6
Validation prc-auc = 0.171195
Epoch 7
Validation prc-auc = 0.439004
Epoch 8
Validation prc-auc = 0.451809
Epoch 9
Loss = 4.7446e-01, PNorm = 42.4306, GNorm = 2.2126, lr_0 = 9.9743e-04
Validation prc-auc = 0.438623
Epoch 10
Validation prc-auc = 0.453405
Epoch 11
Validation prc-auc = 0.416611
Epoch 12
Validation prc-auc = 0.325063
Epoch 13
Validation prc-auc = 0.359241
Epoch 14
Loss = 4.9802e-01, PNorm = 42.5563, GNorm = 12.8268, lr_0 = 9.8890e-04
Validation prc-auc = 0.334417
Epoch 15
Validation prc-auc = 0.317851
Epoch 16
Validation prc-auc = 0.412896
Epoch 17
Validation prc-auc = 0.396128
Epoch 18
Validation prc-auc = 0.416350
Epoch 19
Loss = 6.0909e-01, PNorm = 42.6619, GNorm = 9.1596, lr_0 = 9.8045e-04
Validation prc-auc = 0.403239
Epoch 20
Validation prc-auc = 0.230927
Epoch 21
Validation prc-auc = 0.290769
Epoch 22
Validation prc-auc = 0.288799
Epoch 23
Validation prc-auc = 0.207739
Epoch 24
Loss = 6.2754e-01, PNorm = 42.7510, GNorm = 7.9125, lr_0 = 9.7207e-04
Validation prc-auc = 0.230507
Epoch 25
Validation prc-auc = 0.318303
Epoch 26
Validation prc-auc = 0.311145
Epoch 27
Validation prc-auc = 0.338898
Epoch 28
Validation prc-auc = 0.336618
Epoch 29
Loss = 3.6423e-01, PNorm = 42.8342, GNorm = 2.8022, lr_0 = 9.6376e-04
Validation prc-auc = 0.328308
Epoch 30
Validation prc-auc = 0.391631
Epoch 31
Validation prc-auc = 0.208517
Epoch 32
Validation prc-auc = 0.165919
Epoch 33
Validation prc-auc = 0.182236
Epoch 34
Loss = 2.3569e-01, PNorm = 42.9092, GNorm = 1.5184, lr_0 = 9.5552e-04
Validation prc-auc = 0.268899
Epoch 35
Validation prc-auc = 0.258055
Epoch 36
Validation prc-auc = 0.276941
Epoch 37
Validation prc-auc = 0.267195
Epoch 38
Validation prc-auc = 0.224827
Epoch 39
Loss = 3.8726e-01, PNorm = 42.9803, GNorm = 3.5340, lr_0 = 9.4735e-04
Validation prc-auc = 0.204424
Epoch 40
Validation prc-auc = 0.199277
Epoch 41
Validation prc-auc = 0.227718
Epoch 42
Validation prc-auc = 0.275080
Epoch 43
Validation prc-auc = 0.261328
Epoch 44
Loss = 3.0268e-01, PNorm = 43.0534, GNorm = 4.9207, lr_0 = 9.3925e-04
Validation prc-auc = 0.231701
Epoch 45
Validation prc-auc = 0.196250
Epoch 46
Validation prc-auc = 0.155556
Epoch 47
Validation prc-auc = 0.141343
Epoch 48
Validation prc-auc = 0.192014
Epoch 49
Loss = 2.4253e-01, PNorm = 43.1267, GNorm = 5.1038, lr_0 = 9.3122e-04
Validation prc-auc = 0.270812
Epoch 50
Validation prc-auc = 0.300601
Epoch 51
Validation prc-auc = 0.359359
Epoch 52
Validation prc-auc = 0.374924
Epoch 53
Validation prc-auc = 0.208054
Epoch 54
Loss = 4.0292e-01, PNorm = 43.1955, GNorm = 3.8572, lr_0 = 9.2326e-04
Validation prc-auc = 0.273574
Epoch 55
Validation prc-auc = 0.251363
Epoch 56
Validation prc-auc = 0.277608
Epoch 57
Validation prc-auc = 0.314505
Epoch 58
Validation prc-auc = 0.310689
Epoch 59
Loss = 2.7869e-01, PNorm = 43.2651, GNorm = 4.4538, lr_0 = 9.1537e-04
Validation prc-auc = 0.144629
Epoch 60
Validation prc-auc = 0.138878
Epoch 61
Validation prc-auc = 0.174138
Epoch 62
Validation prc-auc = 0.195984
Epoch 63
Validation prc-auc = 0.225738
Epoch 64
Loss = 2.3217e-01, PNorm = 43.3458, GNorm = 1.9914, lr_0 = 9.0754e-04
Validation prc-auc = 0.306793
Epoch 65
Validation prc-auc = 0.316564
Epoch 66
Validation prc-auc = 0.319773
Epoch 67
Validation prc-auc = 0.286239
Epoch 68
Validation prc-auc = 0.252757
Epoch 69
Loss = 2.1487e-01, PNorm = 43.4221, GNorm = 1.9902, lr_0 = 8.9978e-04
Validation prc-auc = 0.342279
Epoch 70
Validation prc-auc = 0.337825
Epoch 71
Validation prc-auc = 0.281912
Epoch 72
Validation prc-auc = 0.201241
Epoch 73
Validation prc-auc = 0.190221
Epoch 74
Loss = 2.5085e-01, PNorm = 43.4914, GNorm = 5.4972, lr_0 = 8.9209e-04
Validation prc-auc = 0.176450
Epoch 75
Validation prc-auc = 0.300983
Epoch 76
Validation prc-auc = 0.326002
Epoch 77
Validation prc-auc = 0.329229
Epoch 78
Validation prc-auc = 0.332348
Epoch 79
Loss = 1.5435e-01, PNorm = 43.5711, GNorm = 1.5570, lr_0 = 8.8447e-04
Validation prc-auc = 0.300543
Epoch 80
Validation prc-auc = 0.309996
Epoch 81
Validation prc-auc = 0.306235
Epoch 82
Validation prc-auc = 0.321394
Epoch 83
Validation prc-auc = 0.322785
Epoch 84
Loss = 1.6624e-01, PNorm = 43.6403, GNorm = 3.9311, lr_0 = 8.7691e-04
Validation prc-auc = 0.267681
Epoch 85
Validation prc-auc = 0.264533
Epoch 86
Validation prc-auc = 0.295637
Epoch 87
Validation prc-auc = 0.225500
Epoch 88
Validation prc-auc = 0.216997
Epoch 89
Loss = 1.8162e-01, PNorm = 43.7030, GNorm = 3.2314, lr_0 = 8.6941e-04
Validation prc-auc = 0.245138
Epoch 90
Validation prc-auc = 0.274559
Epoch 91
Validation prc-auc = 0.283458
Epoch 92
Validation prc-auc = 0.248491
Epoch 93
Validation prc-auc = 0.300213
Epoch 94
Loss = 2.3620e-01, PNorm = 43.7659, GNorm = 2.1360, lr_0 = 8.6198e-04
Validation prc-auc = 0.294332
Epoch 95
Validation prc-auc = 0.288474
Epoch 96
Validation prc-auc = 0.218359
Epoch 97
Validation prc-auc = 0.267772
Epoch 98
Validation prc-auc = 0.268365
Epoch 99
Loss = 1.3350e-01, PNorm = 43.8238, GNorm = 3.9036, lr_0 = 8.5461e-04
Validation prc-auc = 0.274696
Epoch 100
Validation prc-auc = 0.288965
Epoch 101
Validation prc-auc = 0.260802
Epoch 102
Validation prc-auc = 0.271592
Epoch 103
Validation prc-auc = 0.167232
Epoch 104
Loss = 2.4460e-01, PNorm = 43.8827, GNorm = 4.5110, lr_0 = 8.4730e-04
Validation prc-auc = 0.168548
Epoch 105
Validation prc-auc = 0.237840
Epoch 106
Validation prc-auc = 0.236505
Epoch 107
Validation prc-auc = 0.225131
Epoch 108
Validation prc-auc = 0.228084
Epoch 109
Loss = 1.6588e-01, PNorm = 43.9453, GNorm = 2.7664, lr_0 = 8.4006e-04
Validation prc-auc = 0.285839
Epoch 110
Validation prc-auc = 0.296838
Epoch 111
Validation prc-auc = 0.294594
Epoch 112
Validation prc-auc = 0.284904
Epoch 113
Validation prc-auc = 0.237430
Epoch 114
Loss = 1.1229e-01, PNorm = 44.0071, GNorm = 5.7042, lr_0 = 8.3288e-04
Validation prc-auc = 0.223658
Epoch 115
Validation prc-auc = 0.210141
Epoch 116
Validation prc-auc = 0.203274
Epoch 117
Validation prc-auc = 0.222775
Epoch 118
Validation prc-auc = 0.226256
Epoch 119
Loss = 1.1623e-01, PNorm = 44.0631, GNorm = 2.8559, lr_0 = 8.2576e-04
Validation prc-auc = 0.240790
Epoch 120
Validation prc-auc = 0.253229
Epoch 121
Validation prc-auc = 0.246529
Epoch 122
Validation prc-auc = 0.246604
Epoch 123
Validation prc-auc = 0.256519
Epoch 124
Loss = 1.2226e-01, PNorm = 44.1187, GNorm = 1.4092, lr_0 = 8.1870e-04
Validation prc-auc = 0.317575
Epoch 125
Validation prc-auc = 0.307232
Epoch 126
Validation prc-auc = 0.287630
Epoch 127
Validation prc-auc = 0.267333
Epoch 128
Validation prc-auc = 0.251419
Epoch 129
Loss = 1.0053e-01, PNorm = 44.1761, GNorm = 1.9104, lr_0 = 8.1170e-04
Validation prc-auc = 0.205485
Epoch 130
Validation prc-auc = 0.220401
Epoch 131
Validation prc-auc = 0.240578
Epoch 132
Validation prc-auc = 0.285113
Epoch 133
Validation prc-auc = 0.288981
Epoch 134
Loss = 1.2384e-01, PNorm = 44.2293, GNorm = 1.7956, lr_0 = 8.0476e-04
Validation prc-auc = 0.284642
Epoch 135
Validation prc-auc = 0.281387
Epoch 136
Validation prc-auc = 0.191349
Epoch 137
Validation prc-auc = 0.162952
Epoch 138
Validation prc-auc = 0.274298
Epoch 139
Loss = 1.1876e-01, PNorm = 44.2812, GNorm = 2.8163, lr_0 = 7.9788e-04
Validation prc-auc = 0.292074
Epoch 140
Validation prc-auc = 0.312887
Epoch 141
Validation prc-auc = 0.267066
Epoch 142
Validation prc-auc = 0.266244
Epoch 143
Validation prc-auc = 0.313568
Epoch 144
Loss = 1.3093e-01, PNorm = 44.3345, GNorm = 3.3896, lr_0 = 7.9106e-04
Validation prc-auc = 0.319563
Epoch 145
Validation prc-auc = 0.301205
Epoch 146
Validation prc-auc = 0.274904
Epoch 147
Validation prc-auc = 0.282637
Epoch 148
Validation prc-auc = 0.294306
Epoch 149
Loss = 2.0977e-01, PNorm = 44.3886, GNorm = 4.6610, lr_0 = 7.8430e-04
Validation prc-auc = 0.310716
Epoch 150
Validation prc-auc = 0.324109
Epoch 151
Validation prc-auc = 0.311084
Epoch 152
Validation prc-auc = 0.329025
Epoch 153
Validation prc-auc = 0.325968
Epoch 154
Loss = 9.4847e-02, PNorm = 44.4427, GNorm = 4.9634, lr_0 = 7.7759e-04
Validation prc-auc = 0.309923
Epoch 155
Validation prc-auc = 0.290904
Epoch 156
Validation prc-auc = 0.290975
Epoch 157
Validation prc-auc = 0.304509
Epoch 158
Validation prc-auc = 0.338557
Epoch 159
Loss = 7.7255e-02, PNorm = 44.4891, GNorm = 2.5568, lr_0 = 7.7095e-04
Validation prc-auc = 0.360247
Epoch 160
Validation prc-auc = 0.338825
Epoch 161
Validation prc-auc = 0.345049
Epoch 162
Validation prc-auc = 0.350512
Epoch 163
Validation prc-auc = 0.386463
Epoch 164
Loss = 1.2763e-01, PNorm = 44.5384, GNorm = 3.1405, lr_0 = 7.6436e-04
Validation prc-auc = 0.360653
Epoch 165
Validation prc-auc = 0.367986
Epoch 166
Validation prc-auc = 0.330697
Epoch 167
Validation prc-auc = 0.355898
Epoch 168
Validation prc-auc = 0.349717
Epoch 169
Loss = 1.0763e-01, PNorm = 44.5864, GNorm = 1.6137, lr_0 = 7.5782e-04
Validation prc-auc = 0.339979
Epoch 170
Validation prc-auc = 0.308685
Epoch 171
Validation prc-auc = 0.258676
Epoch 172
Validation prc-auc = 0.256256
Epoch 173
Validation prc-auc = 0.281828
Epoch 174
Loss = 1.7751e-01, PNorm = 44.6300, GNorm = 5.3408, lr_0 = 7.5134e-04
Validation prc-auc = 0.219783
Epoch 175
Validation prc-auc = 0.284616
Epoch 176
Validation prc-auc = 0.298855
Epoch 177
Validation prc-auc = 0.326736
Epoch 178
Validation prc-auc = 0.330949
Epoch 179
Loss = 1.2231e-01, PNorm = 44.6728, GNorm = 2.8467, lr_0 = 7.4492e-04
Validation prc-auc = 0.331110
Epoch 180
Validation prc-auc = 0.327348
Epoch 181
Validation prc-auc = 0.323352
Epoch 182
Validation prc-auc = 0.278584
Epoch 183
Validation prc-auc = 0.245662
Epoch 184
Loss = 1.1809e-01, PNorm = 44.7137, GNorm = 1.4972, lr_0 = 7.3855e-04
Validation prc-auc = 0.223550
Epoch 185
Validation prc-auc = 0.228649
Epoch 186
Validation prc-auc = 0.254838
Epoch 187
Validation prc-auc = 0.289975
Epoch 188
Validation prc-auc = 0.268974
Epoch 189
Loss = 1.4332e-01, PNorm = 44.7569, GNorm = 2.0992, lr_0 = 7.3224e-04
Validation prc-auc = 0.319082
Epoch 190
Validation prc-auc = 0.312169
Epoch 191
Validation prc-auc = 0.283595
Epoch 192
Validation prc-auc = 0.262586
Epoch 193
Validation prc-auc = 0.258749
Epoch 194
Loss = 1.8320e-01, PNorm = 44.7957, GNorm = 2.7810, lr_0 = 7.2598e-04
Validation prc-auc = 0.279012
Epoch 195
Validation prc-auc = 0.297737
Epoch 196
Validation prc-auc = 0.304765
Epoch 197
Validation prc-auc = 0.306374
Epoch 198
Validation prc-auc = 0.295026
Epoch 199
Loss = 1.1189e-01, PNorm = 44.8328, GNorm = 4.9671, lr_0 = 7.1977e-04
Validation prc-auc = 0.290365
Epoch 200
Validation prc-auc = 0.301509
Epoch 201
Validation prc-auc = 0.319384
Epoch 202
Validation prc-auc = 0.316255
Epoch 203
Validation prc-auc = 0.299676
Epoch 204
Loss = 6.8428e-02, PNorm = 44.8727, GNorm = 2.0785, lr_0 = 7.1362e-04
Validation prc-auc = 0.308877
Epoch 205
Validation prc-auc = 0.311751
Epoch 206
Validation prc-auc = 0.305725
Epoch 207
Validation prc-auc = 0.307044
Epoch 208
Validation prc-auc = 0.301531
Epoch 209
Loss = 7.7353e-02, PNorm = 44.9164, GNorm = 1.5334, lr_0 = 7.0752e-04
Validation prc-auc = 0.306364
Epoch 210
Validation prc-auc = 0.324124
Epoch 211
Validation prc-auc = 0.323806
Epoch 212
Validation prc-auc = 0.298472
Epoch 213
Validation prc-auc = 0.277638
Epoch 214
Loss = 8.6839e-02, PNorm = 44.9600, GNorm = 1.6821, lr_0 = 7.0147e-04
Validation prc-auc = 0.258768
Epoch 215
Validation prc-auc = 0.310515
Epoch 216
Validation prc-auc = 0.346594
Epoch 217
Validation prc-auc = 0.346855
Epoch 218
Validation prc-auc = 0.369190
Epoch 219
Loss = 1.4707e-01, PNorm = 45.0008, GNorm = 2.8390, lr_0 = 6.9548e-04
Validation prc-auc = 0.337124
Epoch 220
Validation prc-auc = 0.325966
Epoch 221
Validation prc-auc = 0.321475
Epoch 222
Validation prc-auc = 0.317944
Epoch 223
Validation prc-auc = 0.318844
Epoch 224
Loss = 8.0414e-02, PNorm = 45.0421, GNorm = 2.6250, lr_0 = 6.8953e-04
Validation prc-auc = 0.310206
Epoch 225
Validation prc-auc = 0.304175
Epoch 226
Validation prc-auc = 0.291793
Epoch 227
Validation prc-auc = 0.304650
Epoch 228
Validation prc-auc = 0.319262
Epoch 229
Loss = 6.7704e-02, PNorm = 45.0855, GNorm = 2.5392, lr_0 = 6.8364e-04
Validation prc-auc = 0.316524
Epoch 230
Validation prc-auc = 0.333219
Epoch 231
Validation prc-auc = 0.286335
Epoch 232
Validation prc-auc = 0.251073
Epoch 233
Validation prc-auc = 0.234150
Epoch 234
Loss = 1.0628e-01, PNorm = 45.1273, GNorm = 1.0751, lr_0 = 6.7779e-04
Validation prc-auc = 0.218122
Epoch 235
Validation prc-auc = 0.209049
Epoch 236
Validation prc-auc = 0.221140
Epoch 237
Validation prc-auc = 0.254239
Epoch 238
Validation prc-auc = 0.310358
Epoch 239
Loss = 9.6379e-02, PNorm = 45.1686, GNorm = 1.6831, lr_0 = 6.7200e-04
Validation prc-auc = 0.316402
Epoch 240
Validation prc-auc = 0.305342
Epoch 241
Validation prc-auc = 0.286256
Epoch 242
Validation prc-auc = 0.279073
Epoch 243
Validation prc-auc = 0.272647
Epoch 244
Loss = 1.1892e-01, PNorm = 45.2062, GNorm = 2.5759, lr_0 = 6.6625e-04
Validation prc-auc = 0.267835
Epoch 245
Validation prc-auc = 0.320395
Epoch 246
Validation prc-auc = 0.295000
Epoch 247
Validation prc-auc = 0.302752
Epoch 248
Validation prc-auc = 0.293276
Epoch 249
Loss = 1.7510e-02, PNorm = 45.2437, GNorm = 0.6374, lr_0 = 6.6056e-04
Validation prc-auc = 0.328751
Epoch 250
Validation prc-auc = 0.327604
Epoch 251
Validation prc-auc = 0.316688
Epoch 252
Validation prc-auc = 0.316742
Epoch 253
Validation prc-auc = 0.350771
Epoch 254
Loss = 3.8304e-02, PNorm = 45.2776, GNorm = 1.5764, lr_0 = 6.5491e-04
Validation prc-auc = 0.363832
Epoch 255
Validation prc-auc = 0.361283
Epoch 256
Validation prc-auc = 0.353960
Epoch 257
Validation prc-auc = 0.351108
Epoch 258
Validation prc-auc = 0.364719
Epoch 259
Loss = 7.3427e-02, PNorm = 45.3106, GNorm = 2.5544, lr_0 = 6.4931e-04
Validation prc-auc = 0.370610
Epoch 260
Validation prc-auc = 0.335835
Epoch 261
Validation prc-auc = 0.332345
Epoch 262
Validation prc-auc = 0.329272
Epoch 263
Validation prc-auc = 0.293571
Epoch 264
Loss = 1.4502e-01, PNorm = 45.3444, GNorm = 1.7957, lr_0 = 6.4376e-04
Validation prc-auc = 0.291127
Epoch 265
Validation prc-auc = 0.312283
Epoch 266
Validation prc-auc = 0.311978
Epoch 267
Validation prc-auc = 0.322547
Epoch 268
Validation prc-auc = 0.337303
Epoch 269
Loss = 1.8548e-01, PNorm = 45.3835, GNorm = 6.0526, lr_0 = 6.3826e-04
Validation prc-auc = 0.386887
Epoch 270
Validation prc-auc = 0.397058
Epoch 271
Validation prc-auc = 0.405703
Epoch 272
Validation prc-auc = 0.385234
Epoch 273
Validation prc-auc = 0.362436
Epoch 274
Loss = 8.3963e-02, PNorm = 45.4192, GNorm = 1.5934, lr_0 = 6.3280e-04
Validation prc-auc = 0.343452
Epoch 275
Validation prc-auc = 0.336854
Epoch 276
Validation prc-auc = 0.321559
Epoch 277
Validation prc-auc = 0.352527
Epoch 278
Validation prc-auc = 0.354614
Epoch 279
Loss = 7.2814e-02, PNorm = 45.4525, GNorm = 2.5441, lr_0 = 6.2739e-04
Validation prc-auc = 0.335850
Epoch 280
Validation prc-auc = 0.343588
Epoch 281
Validation prc-auc = 0.348921
Epoch 282
Validation prc-auc = 0.322456
Epoch 283
Validation prc-auc = 0.322478
Epoch 284
Loss = 9.7189e-02, PNorm = 45.4863, GNorm = 4.0988, lr_0 = 6.2203e-04
Validation prc-auc = 0.347407
Epoch 285
Validation prc-auc = 0.344162
Epoch 286
Validation prc-auc = 0.335008
Epoch 287
Validation prc-auc = 0.344704
Epoch 288
Validation prc-auc = 0.356152
Epoch 289
Loss = 3.3564e-02, PNorm = 45.5209, GNorm = 1.6502, lr_0 = 6.1671e-04
Validation prc-auc = 0.362508
Epoch 290
Validation prc-auc = 0.364820
Epoch 291
Validation prc-auc = 0.335812
Epoch 292
Validation prc-auc = 0.335691
Epoch 293
Validation prc-auc = 0.297637
Epoch 294
Loss = 4.4416e-02, PNorm = 45.5529, GNorm = 1.5991, lr_0 = 6.1144e-04
Validation prc-auc = 0.263196
Epoch 295
Validation prc-auc = 0.248661
Epoch 296
Validation prc-auc = 0.254645
Epoch 297
Validation prc-auc = 0.274918
Epoch 298
Validation prc-auc = 0.293683
Epoch 299
Loss = 5.5668e-02, PNorm = 45.5851, GNorm = 3.6703, lr_0 = 6.0621e-04
Validation prc-auc = 0.307233
Model 0 best validation prc-auc = 0.453405 on epoch 10
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.522964
Ensemble test prc-auc = 0.522964
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.140661
Epoch 1
Validation prc-auc = 0.317677
Epoch 2
Validation prc-auc = 0.317108
Epoch 3
Validation prc-auc = 0.295641
Epoch 4
Loss = 5.9084e-01, PNorm = 42.3333, GNorm = 9.1852, lr_0 = 6.5000e-04
Validation prc-auc = 0.124477
Epoch 5
Validation prc-auc = 0.331816
Epoch 6
Validation prc-auc = 0.321455
Epoch 7
Validation prc-auc = 0.340991
Epoch 8
Validation prc-auc = 0.414923
Epoch 9
Loss = 7.0759e-01, PNorm = 42.4365, GNorm = 16.4751, lr_0 = 9.9743e-04
Validation prc-auc = 0.425024
Epoch 10
Validation prc-auc = 0.409015
Epoch 11
Validation prc-auc = 0.406540
Epoch 12
Validation prc-auc = 0.382244
Epoch 13
Validation prc-auc = 0.404200
Epoch 14
Loss = 5.5347e-01, PNorm = 42.5569, GNorm = 9.4916, lr_0 = 9.8890e-04
Validation prc-auc = 0.398799
Epoch 15
Validation prc-auc = 0.465663
Epoch 16
Validation prc-auc = 0.261094
Epoch 17
Validation prc-auc = 0.305421
Epoch 18
Validation prc-auc = 0.406974
Epoch 19
Loss = 4.0056e-01, PNorm = 42.6596, GNorm = 4.6096, lr_0 = 9.8045e-04
Validation prc-auc = 0.290815
Epoch 20
Validation prc-auc = 0.291136
Epoch 21
Validation prc-auc = 0.288928
Epoch 22
Validation prc-auc = 0.316102
Epoch 23
Validation prc-auc = 0.282559
Epoch 24
Loss = 3.1707e-01, PNorm = 42.7473, GNorm = 5.8712, lr_0 = 9.7207e-04
Validation prc-auc = 0.256643
Epoch 25
Validation prc-auc = 0.296268
Epoch 26
Validation prc-auc = 0.342859
Epoch 27
Validation prc-auc = 0.337174
Epoch 28
Validation prc-auc = 0.259968
Epoch 29
Loss = 4.2277e-01, PNorm = 42.8263, GNorm = 6.0739, lr_0 = 9.6376e-04
Validation prc-auc = 0.257486
Epoch 30
Validation prc-auc = 0.328375
Epoch 31
Validation prc-auc = 0.257729
Epoch 32
Validation prc-auc = 0.197247
Epoch 33
Validation prc-auc = 0.333124
Epoch 34
Loss = 4.4968e-01, PNorm = 42.9063, GNorm = 8.2340, lr_0 = 9.5552e-04
Validation prc-auc = 0.333447
Epoch 35
Validation prc-auc = 0.329560
Epoch 36
Validation prc-auc = 0.322784
Epoch 37
Validation prc-auc = 0.328778
Epoch 38
Validation prc-auc = 0.313685
Epoch 39
Loss = 2.8121e-01, PNorm = 42.9801, GNorm = 1.9086, lr_0 = 9.4735e-04
Validation prc-auc = 0.226527
Epoch 40
Validation prc-auc = 0.195229
Epoch 41
Validation prc-auc = 0.187535
Epoch 42
Validation prc-auc = 0.206837
Epoch 43
Validation prc-auc = 0.281113
Epoch 44
Loss = 1.8122e-01, PNorm = 43.0510, GNorm = 2.2283, lr_0 = 9.3925e-04
Validation prc-auc = 0.269533
Epoch 45
Validation prc-auc = 0.294892
Epoch 46
Validation prc-auc = 0.287718
Epoch 47
Validation prc-auc = 0.171807
Epoch 48
Validation prc-auc = 0.213427
Epoch 49
Loss = 2.2586e-01, PNorm = 43.1259, GNorm = 4.7282, lr_0 = 9.3122e-04
Validation prc-auc = 0.366227
Epoch 50
Validation prc-auc = 0.318277
Epoch 51
Validation prc-auc = 0.306575
Epoch 52
Validation prc-auc = 0.296274
Epoch 53
Validation prc-auc = 0.238547
Epoch 54
Loss = 2.5694e-01, PNorm = 43.2000, GNorm = 3.9618, lr_0 = 9.2326e-04
Validation prc-auc = 0.236589
Epoch 55
Validation prc-auc = 0.291425
Epoch 56
Validation prc-auc = 0.244239
Epoch 57
Validation prc-auc = 0.257872
Epoch 58
Validation prc-auc = 0.272999
Epoch 59
Loss = 1.8792e-01, PNorm = 43.2716, GNorm = 3.1887, lr_0 = 9.1537e-04
Validation prc-auc = 0.264320
Epoch 60
Validation prc-auc = 0.193741
Epoch 61
Validation prc-auc = 0.191089
Epoch 62
Validation prc-auc = 0.245567
Epoch 63
Validation prc-auc = 0.281871
Epoch 64
Loss = 2.7208e-01, PNorm = 43.3444, GNorm = 3.0107, lr_0 = 9.0754e-04
Validation prc-auc = 0.297394
Epoch 65
Validation prc-auc = 0.279282
Epoch 66
Validation prc-auc = 0.217089
Epoch 67
Validation prc-auc = 0.198392
Epoch 68
Validation prc-auc = 0.212008
Epoch 69
Loss = 2.2829e-01, PNorm = 43.4163, GNorm = 1.9860, lr_0 = 8.9978e-04
Validation prc-auc = 0.254247
Epoch 70
Validation prc-auc = 0.240834
Epoch 71
Validation prc-auc = 0.256069
Epoch 72
Validation prc-auc = 0.249370
Epoch 73
Validation prc-auc = 0.202448
Epoch 74
Loss = 1.4993e-01, PNorm = 43.4778, GNorm = 2.3070, lr_0 = 8.9209e-04
Validation prc-auc = 0.148316
Epoch 75
Validation prc-auc = 0.155113
Epoch 76
Validation prc-auc = 0.276805
Epoch 77
Validation prc-auc = 0.343550
Epoch 78
Validation prc-auc = 0.320835
Epoch 79
Loss = 2.1300e-01, PNorm = 43.5428, GNorm = 6.2239, lr_0 = 8.8447e-04
Validation prc-auc = 0.326024
Epoch 80
Validation prc-auc = 0.321956
Epoch 81
Validation prc-auc = 0.305643
Epoch 82
Validation prc-auc = 0.268285
Epoch 83
Validation prc-auc = 0.216527
Epoch 84
Loss = 1.3166e-01, PNorm = 43.6021, GNorm = 1.7687, lr_0 = 8.7691e-04
Validation prc-auc = 0.191222
Epoch 85
Validation prc-auc = 0.217217
Epoch 86
Validation prc-auc = 0.297950
Epoch 87
Validation prc-auc = 0.268714
Epoch 88
Validation prc-auc = 0.271099
Epoch 89
Loss = 1.9947e-01, PNorm = 43.6565, GNorm = 1.6968, lr_0 = 8.6941e-04
Validation prc-auc = 0.268836
Epoch 90
Validation prc-auc = 0.275368
Epoch 91
Validation prc-auc = 0.299158
Epoch 92
Validation prc-auc = 0.271657
Epoch 93
Validation prc-auc = 0.263950
Epoch 94
Loss = 2.1030e-01, PNorm = 43.7122, GNorm = 2.4687, lr_0 = 8.6198e-04
Validation prc-auc = 0.233524
Epoch 95
Validation prc-auc = 0.266708
Epoch 96
Validation prc-auc = 0.268696
Epoch 97
Validation prc-auc = 0.265465
Epoch 98
Validation prc-auc = 0.260955
Epoch 99
Loss = 1.8282e-01, PNorm = 43.7707, GNorm = 3.8868, lr_0 = 8.5461e-04
Validation prc-auc = 0.234648
Epoch 100
Validation prc-auc = 0.210132
Epoch 101
Validation prc-auc = 0.163023
Epoch 102
Validation prc-auc = 0.151563
Epoch 103
Validation prc-auc = 0.170489
Epoch 104
Loss = 1.2586e-01, PNorm = 43.8347, GNorm = 2.2407, lr_0 = 8.4730e-04
Validation prc-auc = 0.188682
Epoch 105
Validation prc-auc = 0.242726
Epoch 106
Validation prc-auc = 0.282518
Epoch 107
Validation prc-auc = 0.297989
Epoch 108
Validation prc-auc = 0.291345
Epoch 109
Loss = 1.3613e-01, PNorm = 43.9078, GNorm = 1.4803, lr_0 = 8.4006e-04
Validation prc-auc = 0.280883
Epoch 110
Validation prc-auc = 0.269177
Epoch 111
Validation prc-auc = 0.282517
Epoch 112
Validation prc-auc = 0.223317
Epoch 113
Validation prc-auc = 0.264698
Epoch 114
Loss = 1.2469e-01, PNorm = 43.9697, GNorm = 4.2165, lr_0 = 8.3288e-04
Validation prc-auc = 0.256397
Epoch 115
Validation prc-auc = 0.256593
Epoch 116
Validation prc-auc = 0.185683
Epoch 117
Validation prc-auc = 0.223884
Epoch 118
Validation prc-auc = 0.247612
Epoch 119
Loss = 1.6105e-01, PNorm = 44.0333, GNorm = 3.2611, lr_0 = 8.2576e-04
Validation prc-auc = 0.218769
Epoch 120
Validation prc-auc = 0.235085
Epoch 121
Validation prc-auc = 0.251904
Epoch 122
Validation prc-auc = 0.269732
Epoch 123
Validation prc-auc = 0.253422
Epoch 124
Loss = 1.1545e-01, PNorm = 44.0969, GNorm = 2.3072, lr_0 = 8.1870e-04
Validation prc-auc = 0.222941
Epoch 125
Validation prc-auc = 0.226898
Epoch 126
Validation prc-auc = 0.229997
Epoch 127
Validation prc-auc = 0.212263
Epoch 128
Validation prc-auc = 0.204874
Epoch 129
Loss = 1.9384e-01, PNorm = 44.1568, GNorm = 3.2244, lr_0 = 8.1170e-04
Validation prc-auc = 0.195264
Epoch 130
Validation prc-auc = 0.192281
Epoch 131
Validation prc-auc = 0.179427
Epoch 132
Validation prc-auc = 0.242181
Epoch 133
Validation prc-auc = 0.280015
Epoch 134
Loss = 1.3640e-01, PNorm = 44.2219, GNorm = 1.4075, lr_0 = 8.0476e-04
Validation prc-auc = 0.248163
Epoch 135
Validation prc-auc = 0.249506
Epoch 136
Validation prc-auc = 0.260043
Epoch 137
Validation prc-auc = 0.252697
Epoch 138
Validation prc-auc = 0.247380
Epoch 139
Loss = 1.5873e-01, PNorm = 44.2839, GNorm = 2.5112, lr_0 = 7.9788e-04
Validation prc-auc = 0.234657
Epoch 140
Validation prc-auc = 0.205452
Epoch 141
Validation prc-auc = 0.169350
Epoch 142
Validation prc-auc = 0.185469
Epoch 143
Validation prc-auc = 0.200453
Epoch 144
Loss = 2.0053e-01, PNorm = 44.3420, GNorm = 2.8288, lr_0 = 7.9106e-04
Validation prc-auc = 0.235114
Epoch 145
Validation prc-auc = 0.219112
Epoch 146
Validation prc-auc = 0.233744
Epoch 147
Validation prc-auc = 0.283195
Epoch 148
Validation prc-auc = 0.303650
Epoch 149
Loss = 1.0999e-01, PNorm = 44.4000, GNorm = 1.6736, lr_0 = 7.8430e-04
Validation prc-auc = 0.207674
Epoch 150
Validation prc-auc = 0.134482
Epoch 151
Validation prc-auc = 0.141093
Epoch 152
Validation prc-auc = 0.264921
Epoch 153
Validation prc-auc = 0.295372
Epoch 154
Loss = 8.6310e-02, PNorm = 44.4797, GNorm = 2.0523, lr_0 = 7.7759e-04
Validation prc-auc = 0.266933
Epoch 155
Validation prc-auc = 0.269430
Epoch 156
Validation prc-auc = 0.257186
Epoch 157
Validation prc-auc = 0.246927
Epoch 158
Validation prc-auc = 0.294398
Epoch 159
Loss = 1.0831e-01, PNorm = 44.5517, GNorm = 1.7959, lr_0 = 7.7095e-04
Validation prc-auc = 0.314484
Epoch 160
Validation prc-auc = 0.319193
Epoch 161
Validation prc-auc = 0.336148
Epoch 162
Validation prc-auc = 0.303849
Epoch 163
Validation prc-auc = 0.291459
Epoch 164
Loss = 9.5340e-02, PNorm = 44.6181, GNorm = 1.7205, lr_0 = 7.6436e-04
Validation prc-auc = 0.244947
Epoch 165
Validation prc-auc = 0.244058
Epoch 166
Validation prc-auc = 0.231282
Epoch 167
Validation prc-auc = 0.186570
Epoch 168
Validation prc-auc = 0.260207
Epoch 169
Loss = 1.3285e-01, PNorm = 44.6850, GNorm = 1.3105, lr_0 = 7.5782e-04
Validation prc-auc = 0.264773
Epoch 170
Validation prc-auc = 0.273142
Epoch 171
Validation prc-auc = 0.273747
Epoch 172
Validation prc-auc = 0.266829
Epoch 173
Validation prc-auc = 0.265003
Epoch 174
Loss = 1.1423e-01, PNorm = 44.7418, GNorm = 3.0637, lr_0 = 7.5134e-04
Validation prc-auc = 0.223037
Epoch 175
Validation prc-auc = 0.263492
Epoch 176
Validation prc-auc = 0.263198
Epoch 177
Validation prc-auc = 0.253002
Epoch 178
Validation prc-auc = 0.231155
Epoch 179
Loss = 1.3360e-01, PNorm = 44.7902, GNorm = 2.9453, lr_0 = 7.4492e-04
Validation prc-auc = 0.234562
Epoch 180
Validation prc-auc = 0.253370
Epoch 181
Validation prc-auc = 0.267644
Epoch 182
Validation prc-auc = 0.261631
Epoch 183
Validation prc-auc = 0.246835
Epoch 184
Loss = 1.1356e-01, PNorm = 44.8362, GNorm = 0.8463, lr_0 = 7.3855e-04
Validation prc-auc = 0.242636
Epoch 185
Validation prc-auc = 0.295368
Epoch 186
Validation prc-auc = 0.279072
Epoch 187
Validation prc-auc = 0.283096
Epoch 188
Validation prc-auc = 0.298956
Epoch 189
Loss = 6.8076e-02, PNorm = 44.8865, GNorm = 0.4423, lr_0 = 7.3224e-04
Validation prc-auc = 0.325003
Epoch 190
Validation prc-auc = 0.322895
Epoch 191
Validation prc-auc = 0.308851
Epoch 192
Validation prc-auc = 0.288969
Epoch 193
Validation prc-auc = 0.297147
Epoch 194
Loss = 7.8233e-02, PNorm = 44.9271, GNorm = 1.9869, lr_0 = 7.2598e-04
Validation prc-auc = 0.301169
Epoch 195
Validation prc-auc = 0.266650
Epoch 196
Validation prc-auc = 0.237133
Epoch 197
Validation prc-auc = 0.161510
Epoch 198
Validation prc-auc = 0.152795
Epoch 199
Loss = 7.3568e-02, PNorm = 44.9654, GNorm = 4.8088, lr_0 = 7.1977e-04
Validation prc-auc = 0.163022
Epoch 200
Validation prc-auc = 0.191360
Epoch 201
Validation prc-auc = 0.253027
Epoch 202
Validation prc-auc = 0.303071
Epoch 203
Validation prc-auc = 0.305818
Epoch 204
Loss = 1.6842e-01, PNorm = 45.0078, GNorm = 1.6056, lr_0 = 7.1362e-04
Validation prc-auc = 0.267559
Epoch 205
Validation prc-auc = 0.243128
Epoch 206
Validation prc-auc = 0.140146
Epoch 207
Validation prc-auc = 0.151872
Epoch 208
Validation prc-auc = 0.246027
Epoch 209
Loss = 9.9798e-02, PNorm = 45.0580, GNorm = 4.1264, lr_0 = 7.0752e-04
Validation prc-auc = 0.291985
Epoch 210
Validation prc-auc = 0.343601
Epoch 211
Validation prc-auc = 0.366614
Epoch 212
Validation prc-auc = 0.373819
Epoch 213
Validation prc-auc = 0.375827
Epoch 214
Loss = 1.5413e-01, PNorm = 45.1070, GNorm = 3.7999, lr_0 = 7.0147e-04
Validation prc-auc = 0.371343
Epoch 215
Validation prc-auc = 0.335085
Epoch 216
Validation prc-auc = 0.342616
Epoch 217
Validation prc-auc = 0.287382
Epoch 218
Validation prc-auc = 0.278443
Epoch 219
Loss = 5.5736e-02, PNorm = 45.1491, GNorm = 1.5552, lr_0 = 6.9548e-04
Validation prc-auc = 0.227458
Epoch 220
Validation prc-auc = 0.230459
Epoch 221
Validation prc-auc = 0.283857
Epoch 222
Validation prc-auc = 0.271499
Epoch 223
Validation prc-auc = 0.302747
Epoch 224
Loss = 4.3771e-02, PNorm = 45.1885, GNorm = 1.2932, lr_0 = 6.8953e-04
Validation prc-auc = 0.308267
Epoch 225
Validation prc-auc = 0.313169
Epoch 226
Validation prc-auc = 0.317461
Epoch 227
Validation prc-auc = 0.309974
Epoch 228
Validation prc-auc = 0.292275
Epoch 229
Loss = 4.3765e-02, PNorm = 45.2218, GNorm = 1.4338, lr_0 = 6.8364e-04
Validation prc-auc = 0.304016
Epoch 230
Validation prc-auc = 0.285071
Epoch 231
Validation prc-auc = 0.274849
Epoch 232
Validation prc-auc = 0.274193
Epoch 233
Validation prc-auc = 0.264944
Epoch 234
Loss = 6.8088e-02, PNorm = 45.2520, GNorm = 1.9756, lr_0 = 6.7779e-04
Validation prc-auc = 0.255276
Epoch 235
Validation prc-auc = 0.201035
Epoch 236
Validation prc-auc = 0.254300
Epoch 237
Validation prc-auc = 0.275829
Epoch 238
Validation prc-auc = 0.290056
Epoch 239
Loss = 4.9936e-02, PNorm = 45.2853, GNorm = 1.5546, lr_0 = 6.7200e-04
Validation prc-auc = 0.301254
Epoch 240
Validation prc-auc = 0.330377
Epoch 241
Validation prc-auc = 0.330909
Epoch 242
Validation prc-auc = 0.320320
Epoch 243
Validation prc-auc = 0.273363
Epoch 244
Loss = 9.5631e-02, PNorm = 45.3195, GNorm = 2.8609, lr_0 = 6.6625e-04
Validation prc-auc = 0.265463
Epoch 245
Validation prc-auc = 0.260889
Epoch 246
Validation prc-auc = 0.283340
Epoch 247
Validation prc-auc = 0.317614
Epoch 248
Validation prc-auc = 0.322704
Epoch 249
Loss = 6.9721e-02, PNorm = 45.3555, GNorm = 1.8136, lr_0 = 6.6056e-04
Validation prc-auc = 0.346656
Epoch 250
Validation prc-auc = 0.291677
Epoch 251
Validation prc-auc = 0.273222
Epoch 252
Validation prc-auc = 0.299969
Epoch 253
Validation prc-auc = 0.274383
Epoch 254
Loss = 1.0369e-01, PNorm = 45.3927, GNorm = 1.7659, lr_0 = 6.5491e-04
Validation prc-auc = 0.210991
Epoch 255
Validation prc-auc = 0.205879
Epoch 256
Validation prc-auc = 0.201045
Epoch 257
Validation prc-auc = 0.191870
Epoch 258
Validation prc-auc = 0.196856
Epoch 259
Loss = 7.8992e-02, PNorm = 45.4279, GNorm = 2.4779, lr_0 = 6.4931e-04
Validation prc-auc = 0.253336
Epoch 260
Validation prc-auc = 0.242519
Epoch 261
Validation prc-auc = 0.251376
Epoch 262
Validation prc-auc = 0.273596
Epoch 263
Validation prc-auc = 0.261569
Epoch 264
Loss = 5.1967e-02, PNorm = 45.4631, GNorm = 1.6072, lr_0 = 6.4376e-04
Validation prc-auc = 0.276850
Epoch 265
Validation prc-auc = 0.276425
Epoch 266
Validation prc-auc = 0.290380
Epoch 267
Validation prc-auc = 0.278025
Epoch 268
Validation prc-auc = 0.267148
Epoch 269
Loss = 9.7014e-02, PNorm = 45.5048, GNorm = 3.5620, lr_0 = 6.3826e-04
Validation prc-auc = 0.261784
Epoch 270
Validation prc-auc = 0.238871
Epoch 271
Validation prc-auc = 0.236104
Epoch 272
Validation prc-auc = 0.252456
Epoch 273
Validation prc-auc = 0.269968
Epoch 274
Loss = 9.6111e-02, PNorm = 45.5407, GNorm = 3.9096, lr_0 = 6.3280e-04
Validation prc-auc = 0.265922
Epoch 275
Validation prc-auc = 0.272919
Epoch 276
Validation prc-auc = 0.285144
Epoch 277
Validation prc-auc = 0.269807
Epoch 278
Validation prc-auc = 0.245281
Epoch 279
Loss = 5.5033e-02, PNorm = 45.5731, GNorm = 0.7369, lr_0 = 6.2739e-04
Validation prc-auc = 0.181367
Epoch 280
Validation prc-auc = 0.181121
Epoch 281
Validation prc-auc = 0.196066
Epoch 282
Validation prc-auc = 0.209608
Epoch 283
Validation prc-auc = 0.270881
Epoch 284
Loss = 4.6414e-02, PNorm = 45.6048, GNorm = 1.6842, lr_0 = 6.2203e-04
Validation prc-auc = 0.272242
Epoch 285
Validation prc-auc = 0.277899
Epoch 286
Validation prc-auc = 0.304843
Epoch 287
Validation prc-auc = 0.321427
Epoch 288
Validation prc-auc = 0.336655
Epoch 289
Loss = 6.9251e-02, PNorm = 45.6348, GNorm = 1.0343, lr_0 = 6.1671e-04
Validation prc-auc = 0.345259
Epoch 290
Validation prc-auc = 0.340818
Epoch 291
Validation prc-auc = 0.356391
Epoch 292
Validation prc-auc = 0.325058
Epoch 293
Validation prc-auc = 0.319399
Epoch 294
Loss = 5.6532e-02, PNorm = 45.6587, GNorm = 2.9295, lr_0 = 6.1144e-04
Validation prc-auc = 0.315424
Epoch 295
Validation prc-auc = 0.318413
Epoch 296
Validation prc-auc = 0.317984
Epoch 297
Validation prc-auc = 0.315927
Epoch 298
Validation prc-auc = 0.299790
Epoch 299
Loss = 3.3564e-02, PNorm = 45.6864, GNorm = 2.3978, lr_0 = 6.0621e-04
Validation prc-auc = 0.291626
Model 0 best validation prc-auc = 0.465663 on epoch 15
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.441162
Ensemble test prc-auc = 0.441162
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.133204
Epoch 1
Validation prc-auc = 0.340768
Epoch 2
Validation prc-auc = 0.182260
Epoch 3
Validation prc-auc = 0.451516
Epoch 4
Loss = 7.0481e-01, PNorm = 42.3322, GNorm = 4.6178, lr_0 = 6.5000e-04
Validation prc-auc = 0.169500
Epoch 5
Validation prc-auc = 0.174985
Epoch 6
Validation prc-auc = 0.159049
Epoch 7
Validation prc-auc = 0.435707
Epoch 8
Validation prc-auc = 0.453130
Epoch 9
Loss = 5.5754e-01, PNorm = 42.4330, GNorm = 2.5566, lr_0 = 9.9743e-04
Validation prc-auc = 0.457335
Epoch 10
Validation prc-auc = 0.416863
Epoch 11
Validation prc-auc = 0.354812
Epoch 12
Validation prc-auc = 0.187592
Epoch 13
Validation prc-auc = 0.131289
Epoch 14
Loss = 5.1880e-01, PNorm = 42.5554, GNorm = 9.1366, lr_0 = 9.8890e-04
Validation prc-auc = 0.345225
Epoch 15
Validation prc-auc = 0.358840
Epoch 16
Validation prc-auc = 0.407526
Epoch 17
Validation prc-auc = 0.388717
Epoch 18
Validation prc-auc = 0.364746
Epoch 19
Loss = 4.6541e-01, PNorm = 42.6651, GNorm = 2.8665, lr_0 = 9.8045e-04
Validation prc-auc = 0.356181
Epoch 20
Validation prc-auc = 0.253311
Epoch 21
Validation prc-auc = 0.182431
Epoch 22
Validation prc-auc = 0.302589
Epoch 23
Validation prc-auc = 0.309211
Epoch 24
Loss = 3.0486e-01, PNorm = 42.7490, GNorm = 2.7588, lr_0 = 9.7207e-04
Validation prc-auc = 0.215780
Epoch 25
Validation prc-auc = 0.319596
Epoch 26
Validation prc-auc = 0.333394
Epoch 27
Validation prc-auc = 0.328775
Epoch 28
Validation prc-auc = 0.282058
Epoch 29
Loss = 2.9978e-01, PNorm = 42.8295, GNorm = 1.8695, lr_0 = 9.6376e-04
Validation prc-auc = 0.262179
Epoch 30
Validation prc-auc = 0.255581
Epoch 31
Validation prc-auc = 0.285940
Epoch 32
Validation prc-auc = 0.335235
Epoch 33
Validation prc-auc = 0.332318
Epoch 34
Loss = 2.8570e-01, PNorm = 42.9052, GNorm = 3.7028, lr_0 = 9.5552e-04
Validation prc-auc = 0.335119
Epoch 35
Validation prc-auc = 0.317736
Epoch 36
Validation prc-auc = 0.320571
Epoch 37
Validation prc-auc = 0.271437
Epoch 38
Validation prc-auc = 0.245440
Epoch 39
Loss = 3.0118e-01, PNorm = 42.9803, GNorm = 5.4023, lr_0 = 9.4735e-04
Validation prc-auc = 0.260832
Epoch 40
Validation prc-auc = 0.299508
Epoch 41
Validation prc-auc = 0.365232
Epoch 42
Validation prc-auc = 0.368507
Epoch 43
Validation prc-auc = 0.332760
Epoch 44
Loss = 2.3147e-01, PNorm = 43.0524, GNorm = 2.2630, lr_0 = 9.3925e-04
Validation prc-auc = 0.330597
Epoch 45
Validation prc-auc = 0.334351
Epoch 46
Validation prc-auc = 0.331771
Epoch 47
Validation prc-auc = 0.292011
Epoch 48
Validation prc-auc = 0.200440
Epoch 49
Loss = 2.1869e-01, PNorm = 43.1230, GNorm = 4.1460, lr_0 = 9.3122e-04
Validation prc-auc = 0.200017
Epoch 50
Validation prc-auc = 0.226345
Epoch 51
Validation prc-auc = 0.307855
Epoch 52
Validation prc-auc = 0.319290
Epoch 53
Validation prc-auc = 0.318977
Epoch 54
Loss = 2.5597e-01, PNorm = 43.1918, GNorm = 1.6806, lr_0 = 9.2326e-04
Validation prc-auc = 0.302744
Epoch 55
Validation prc-auc = 0.310140
Epoch 56
Validation prc-auc = 0.311314
Epoch 57
Validation prc-auc = 0.340608
Epoch 58
Validation prc-auc = 0.334356
Epoch 59
Loss = 3.7703e-01, PNorm = 43.2536, GNorm = 11.4681, lr_0 = 9.1537e-04
Validation prc-auc = 0.325065
Epoch 60
Validation prc-auc = 0.321983
Epoch 61
Validation prc-auc = 0.294110
Epoch 62
Validation prc-auc = 0.203595
Epoch 63
Validation prc-auc = 0.211241
Epoch 64
Loss = 2.4001e-01, PNorm = 43.3215, GNorm = 6.3989, lr_0 = 9.0754e-04
Validation prc-auc = 0.190924
Epoch 65
Validation prc-auc = 0.276245
Epoch 66
Validation prc-auc = 0.314755
Epoch 67
Validation prc-auc = 0.360687
Epoch 68
Validation prc-auc = 0.362977
Epoch 69
Loss = 2.5209e-01, PNorm = 43.3940, GNorm = 4.9493, lr_0 = 8.9978e-04
Validation prc-auc = 0.341765
Epoch 70
Validation prc-auc = 0.340180
Epoch 71
Validation prc-auc = 0.321097
Epoch 72
Validation prc-auc = 0.274204
Epoch 73
Validation prc-auc = 0.268508
Epoch 74
Loss = 2.2998e-01, PNorm = 43.4660, GNorm = 4.0931, lr_0 = 8.9209e-04
Validation prc-auc = 0.266107
Epoch 75
Validation prc-auc = 0.284841
Epoch 76
Validation prc-auc = 0.280869
Epoch 77
Validation prc-auc = 0.267658
Epoch 78
Validation prc-auc = 0.330957
Epoch 79
Loss = 1.7709e-01, PNorm = 43.5367, GNorm = 1.8092, lr_0 = 8.8447e-04
Validation prc-auc = 0.339250
Epoch 80
Validation prc-auc = 0.346105
Epoch 81
Validation prc-auc = 0.339010
Epoch 82
Validation prc-auc = 0.259365
Epoch 83
Validation prc-auc = 0.255693
Epoch 84
Loss = 2.7471e-01, PNorm = 43.5988, GNorm = 3.5588, lr_0 = 8.7691e-04
Validation prc-auc = 0.306213
Epoch 85
Validation prc-auc = 0.291786
Epoch 86
Validation prc-auc = 0.274493
Epoch 87
Validation prc-auc = 0.310112
Epoch 88
Validation prc-auc = 0.349177
Epoch 89
Loss = 2.0065e-01, PNorm = 43.6716, GNorm = 1.1350, lr_0 = 8.6941e-04
Validation prc-auc = 0.361863
Epoch 90
Validation prc-auc = 0.365671
Epoch 91
Validation prc-auc = 0.370149
Epoch 92
Validation prc-auc = 0.310077
Epoch 93
Validation prc-auc = 0.301535
Epoch 94
Loss = 1.6890e-01, PNorm = 43.7430, GNorm = 3.5877, lr_0 = 8.6198e-04
Validation prc-auc = 0.324307
Epoch 95
Validation prc-auc = 0.325190
Epoch 96
Validation prc-auc = 0.327754
Epoch 97
Validation prc-auc = 0.319784
Epoch 98
Validation prc-auc = 0.293800
Epoch 99
Loss = 9.2213e-02, PNorm = 43.7995, GNorm = 2.1651, lr_0 = 8.5461e-04
Validation prc-auc = 0.221745
Epoch 100
Validation prc-auc = 0.280814
Epoch 101
Validation prc-auc = 0.301382
Epoch 102
Validation prc-auc = 0.336701
Epoch 103
Validation prc-auc = 0.323262
Epoch 104
Loss = 9.5124e-02, PNorm = 43.8503, GNorm = 1.0025, lr_0 = 8.4730e-04
Validation prc-auc = 0.332043
Epoch 105
Validation prc-auc = 0.325304
Epoch 106
Validation prc-auc = 0.324499
Epoch 107
Validation prc-auc = 0.341811
Epoch 108
Validation prc-auc = 0.333171
Epoch 109
Loss = 1.2813e-01, PNorm = 43.8993, GNorm = 1.8692, lr_0 = 8.4006e-04
Validation prc-auc = 0.348417
Epoch 110
Validation prc-auc = 0.337520
Epoch 111
Validation prc-auc = 0.316656
Epoch 112
Validation prc-auc = 0.287497
Epoch 113
Validation prc-auc = 0.258453
Epoch 114
Loss = 1.5090e-01, PNorm = 43.9510, GNorm = 1.6363, lr_0 = 8.3288e-04
Validation prc-auc = 0.215712
Epoch 115
Validation prc-auc = 0.215438
Epoch 116
Validation prc-auc = 0.232946
Epoch 117
Validation prc-auc = 0.285442
Epoch 118
Validation prc-auc = 0.234374
Epoch 119
Loss = 1.3432e-01, PNorm = 44.0004, GNorm = 1.9717, lr_0 = 8.2576e-04
Validation prc-auc = 0.244285
Epoch 120
Validation prc-auc = 0.301892
Epoch 121
Validation prc-auc = 0.344101
Epoch 122
Validation prc-auc = 0.358105
Epoch 123
Validation prc-auc = 0.358573
Epoch 124
Loss = 1.3062e-01, PNorm = 44.0473, GNorm = 2.4698, lr_0 = 8.1870e-04
Validation prc-auc = 0.291352
Epoch 125
Validation prc-auc = 0.266620
Epoch 126
Validation prc-auc = 0.275734
Epoch 127
Validation prc-auc = 0.231837
Epoch 128
Validation prc-auc = 0.235349
Epoch 129
Loss = 1.2687e-01, PNorm = 44.1022, GNorm = 1.7303, lr_0 = 8.1170e-04
Validation prc-auc = 0.258160
Epoch 130
Validation prc-auc = 0.315320
Epoch 131
Validation prc-auc = 0.302549
Epoch 132
Validation prc-auc = 0.345362
Epoch 133
Validation prc-auc = 0.332879
Epoch 134
Loss = 1.0764e-01, PNorm = 44.1635, GNorm = 1.7527, lr_0 = 8.0476e-04
Validation prc-auc = 0.296786
Epoch 135
Validation prc-auc = 0.299450
Epoch 136
Validation prc-auc = 0.335913
Epoch 137
Validation prc-auc = 0.394343
Epoch 138
Validation prc-auc = 0.385206
Epoch 139
Loss = 1.8725e-01, PNorm = 44.2242, GNorm = 2.5519, lr_0 = 7.9788e-04
Validation prc-auc = 0.330642
Epoch 140
Validation prc-auc = 0.307380
Epoch 141
Validation prc-auc = 0.204546
Epoch 142
Validation prc-auc = 0.241609
Epoch 143
Validation prc-auc = 0.279598
Epoch 144
Loss = 1.1548e-01, PNorm = 44.2947, GNorm = 2.1659, lr_0 = 7.9106e-04
Validation prc-auc = 0.303685
Epoch 145
Validation prc-auc = 0.339904
Epoch 146
Validation prc-auc = 0.336733
Epoch 147
Validation prc-auc = 0.380618
Epoch 148
Validation prc-auc = 0.372745
Epoch 149
Loss = 1.4718e-01, PNorm = 44.3583, GNorm = 4.8258, lr_0 = 7.8430e-04
Validation prc-auc = 0.371410
Epoch 150
Validation prc-auc = 0.350216
Epoch 151
Validation prc-auc = 0.307466
Epoch 152
Validation prc-auc = 0.317812
Epoch 153
Validation prc-auc = 0.279691
Epoch 154
Loss = 1.0338e-01, PNorm = 44.4102, GNorm = 2.9899, lr_0 = 7.7759e-04
Validation prc-auc = 0.267459
Epoch 155
Validation prc-auc = 0.272700
Epoch 156
Validation prc-auc = 0.282805
Epoch 157
Validation prc-auc = 0.282061
Epoch 158
Validation prc-auc = 0.277701
Epoch 159
Loss = 1.6393e-01, PNorm = 44.4547, GNorm = 3.8756, lr_0 = 7.7095e-04
Validation prc-auc = 0.308105
Epoch 160
Validation prc-auc = 0.314676
Epoch 161
Validation prc-auc = 0.309592
Epoch 162
Validation prc-auc = 0.292439
Epoch 163
Validation prc-auc = 0.259345
Epoch 164
Loss = 8.5179e-02, PNorm = 44.4947, GNorm = 1.9048, lr_0 = 7.6436e-04
Validation prc-auc = 0.245844
Epoch 165
Validation prc-auc = 0.260579
Epoch 166
Validation prc-auc = 0.275520
Epoch 167
Validation prc-auc = 0.278798
Epoch 168
Validation prc-auc = 0.248575
Epoch 169
Loss = 6.5800e-02, PNorm = 44.5356, GNorm = 0.7118, lr_0 = 7.5782e-04
Validation prc-auc = 0.244043
Epoch 170
Validation prc-auc = 0.303229
Epoch 171
Validation prc-auc = 0.284064
Epoch 172
Validation prc-auc = 0.313906
Epoch 173
Validation prc-auc = 0.334563
Epoch 174
Loss = 7.5141e-02, PNorm = 44.5757, GNorm = 0.7575, lr_0 = 7.5134e-04
Validation prc-auc = 0.313163
Epoch 175
Validation prc-auc = 0.318925
Epoch 176
Validation prc-auc = 0.317728
Epoch 177
Validation prc-auc = 0.322604
Epoch 178
Validation prc-auc = 0.332145
Epoch 179
Loss = 9.3080e-02, PNorm = 44.6140, GNorm = 3.8132, lr_0 = 7.4492e-04
Validation prc-auc = 0.325727
Epoch 180
Validation prc-auc = 0.310405
Epoch 181
Validation prc-auc = 0.283512
Epoch 182
Validation prc-auc = 0.271965
Epoch 183
Validation prc-auc = 0.266798
Epoch 184
Loss = 1.2157e-01, PNorm = 44.6538, GNorm = 5.0059, lr_0 = 7.3855e-04
Validation prc-auc = 0.279065
Epoch 185
Validation prc-auc = 0.301208
Epoch 186
Validation prc-auc = 0.299276
Epoch 187
Validation prc-auc = 0.265672
Epoch 188
Validation prc-auc = 0.254892
Epoch 189
Loss = 4.9832e-02, PNorm = 44.6989, GNorm = 1.1827, lr_0 = 7.3224e-04
Validation prc-auc = 0.264590
Epoch 190
Validation prc-auc = 0.258498
Epoch 191
Validation prc-auc = 0.240258
Epoch 192
Validation prc-auc = 0.260141
Epoch 193
Validation prc-auc = 0.218712
Epoch 194
Loss = 6.8814e-02, PNorm = 44.7493, GNorm = 2.3130, lr_0 = 7.2598e-04
Validation prc-auc = 0.233468
Epoch 195
Validation prc-auc = 0.253912
Epoch 196
Validation prc-auc = 0.297372
Epoch 197
Validation prc-auc = 0.234741
Epoch 198
Validation prc-auc = 0.206305
Epoch 199
Loss = 1.8618e-01, PNorm = 44.7940, GNorm = 5.4055, lr_0 = 7.1977e-04
Validation prc-auc = 0.185246
Epoch 200
Validation prc-auc = 0.173407
Epoch 201
Validation prc-auc = 0.239684
Epoch 202
Validation prc-auc = 0.241053
Epoch 203
Validation prc-auc = 0.250139
Epoch 204
Loss = 7.7800e-02, PNorm = 44.8309, GNorm = 2.4109, lr_0 = 7.1362e-04
Validation prc-auc = 0.261693
Epoch 205
Validation prc-auc = 0.276511
Epoch 206
Validation prc-auc = 0.290385
Epoch 207
Validation prc-auc = 0.294320
Epoch 208
Validation prc-auc = 0.302677
Epoch 209
Loss = 1.0846e-01, PNorm = 44.8688, GNorm = 1.5446, lr_0 = 7.0752e-04
Validation prc-auc = 0.343238
Epoch 210
Validation prc-auc = 0.333498
Epoch 211
Validation prc-auc = 0.340004
Epoch 212
Validation prc-auc = 0.320542
Epoch 213
Validation prc-auc = 0.290801
Epoch 214
Loss = 2.0115e-01, PNorm = 44.9091, GNorm = 3.8972, lr_0 = 7.0147e-04
Validation prc-auc = 0.250587
Epoch 215
Validation prc-auc = 0.259923
Epoch 216
Validation prc-auc = 0.285404
Epoch 217
Validation prc-auc = 0.290938
Epoch 218
Validation prc-auc = 0.328567
Epoch 219
Loss = 5.3168e-02, PNorm = 44.9546, GNorm = 0.8754, lr_0 = 6.9548e-04
Validation prc-auc = 0.337883
Epoch 220
Validation prc-auc = 0.373257
Epoch 221
Validation prc-auc = 0.357101
Epoch 222
Validation prc-auc = 0.344136
Epoch 223
Validation prc-auc = 0.355327
Epoch 224
Loss = 1.6043e-01, PNorm = 44.9988, GNorm = 4.2122, lr_0 = 6.8953e-04
Validation prc-auc = 0.338614
Epoch 225
Validation prc-auc = 0.345381
Epoch 226
Validation prc-auc = 0.336284
Epoch 227
Validation prc-auc = 0.296553
Epoch 228
Validation prc-auc = 0.247186
Epoch 229
Loss = 9.9767e-02, PNorm = 45.0386, GNorm = 2.7527, lr_0 = 6.8364e-04
Validation prc-auc = 0.216323
Epoch 230
Validation prc-auc = 0.161168
Epoch 231
Validation prc-auc = 0.245692
Epoch 232
Validation prc-auc = 0.304183
Epoch 233
Validation prc-auc = 0.348212
Epoch 234
Loss = 1.2381e-01, PNorm = 45.0749, GNorm = 5.3134, lr_0 = 6.7779e-04
Validation prc-auc = 0.370069
Epoch 235
Validation prc-auc = 0.363714
Epoch 236
Validation prc-auc = 0.348410
Epoch 237
Validation prc-auc = 0.336396
Epoch 238
Validation prc-auc = 0.310082
Epoch 239
Loss = 7.0019e-02, PNorm = 45.1034, GNorm = 3.7578, lr_0 = 6.7200e-04
Validation prc-auc = 0.296505
Epoch 240
Validation prc-auc = 0.320359
Epoch 241
Validation prc-auc = 0.284758
Epoch 242
Validation prc-auc = 0.272992
Epoch 243
Validation prc-auc = 0.265063
Epoch 244
Loss = 1.5874e-01, PNorm = 45.1358, GNorm = 3.0735, lr_0 = 6.6625e-04
Validation prc-auc = 0.252514
Epoch 245
Validation prc-auc = 0.229713
Epoch 246
Validation prc-auc = 0.244251
Epoch 247
Validation prc-auc = 0.250674
Epoch 248
Validation prc-auc = 0.289154
Epoch 249
Loss = 5.3827e-02, PNorm = 45.1729, GNorm = 1.4222, lr_0 = 6.6056e-04
Validation prc-auc = 0.287466
Epoch 250
Validation prc-auc = 0.302200
Epoch 251
Validation prc-auc = 0.306351
Epoch 252
Validation prc-auc = 0.303364
Epoch 253
Validation prc-auc = 0.275340
Epoch 254
Loss = 8.8566e-02, PNorm = 45.2089, GNorm = 4.1441, lr_0 = 6.5491e-04
Validation prc-auc = 0.258757
Epoch 255
Validation prc-auc = 0.229152
Epoch 256
Validation prc-auc = 0.210347
Epoch 257
Validation prc-auc = 0.207343
Epoch 258
Validation prc-auc = 0.211391
Epoch 259
Loss = 9.9481e-02, PNorm = 45.2477, GNorm = 5.2653, lr_0 = 6.4931e-04
Validation prc-auc = 0.241483
Epoch 260
Validation prc-auc = 0.285637
Epoch 261
Validation prc-auc = 0.318885
Epoch 262
Validation prc-auc = 0.320475
Epoch 263
Validation prc-auc = 0.334246
Epoch 264
Loss = 9.8414e-02, PNorm = 45.2944, GNorm = 4.7585, lr_0 = 6.4376e-04
Validation prc-auc = 0.339869
Epoch 265
Validation prc-auc = 0.314986
Epoch 266
Validation prc-auc = 0.265751
Epoch 267
Validation prc-auc = 0.240499
Epoch 268
Validation prc-auc = 0.175629
Epoch 269
Loss = 1.3900e-01, PNorm = 45.3377, GNorm = 2.7308, lr_0 = 6.3826e-04
Validation prc-auc = 0.229198
Epoch 270
Validation prc-auc = 0.253716
Epoch 271
Validation prc-auc = 0.279635
Epoch 272
Validation prc-auc = 0.289789
Epoch 273
Validation prc-auc = 0.263377
Epoch 274
Loss = 1.0842e-01, PNorm = 45.3755, GNorm = 5.1591, lr_0 = 6.3280e-04
Validation prc-auc = 0.257204
Epoch 275
Validation prc-auc = 0.269900
Epoch 276
Validation prc-auc = 0.305690
Epoch 277
Validation prc-auc = 0.306779
Epoch 278
Validation prc-auc = 0.320682
Epoch 279
Loss = 6.9396e-02, PNorm = 45.4155, GNorm = 1.5946, lr_0 = 6.2739e-04
Validation prc-auc = 0.318886
Epoch 280
Validation prc-auc = 0.321081
Epoch 281
Validation prc-auc = 0.314080
Epoch 282
Validation prc-auc = 0.296691
Epoch 283
Validation prc-auc = 0.294690
Epoch 284
Loss = 1.2618e-01, PNorm = 45.4470, GNorm = 2.6562, lr_0 = 6.2203e-04
Validation prc-auc = 0.290377
Epoch 285
Validation prc-auc = 0.290763
Epoch 286
Validation prc-auc = 0.288016
Epoch 287
Validation prc-auc = 0.276759
Epoch 288
Validation prc-auc = 0.248492
Epoch 289
Loss = 1.3147e-01, PNorm = 45.4748, GNorm = 3.4038, lr_0 = 6.1671e-04
Validation prc-auc = 0.252662
Epoch 290
Validation prc-auc = 0.257930
Epoch 291
Validation prc-auc = 0.283413
Epoch 292
Validation prc-auc = 0.328448
Epoch 293
Validation prc-auc = 0.333461
Epoch 294
Loss = 7.4586e-02, PNorm = 45.5059, GNorm = 4.0696, lr_0 = 6.1144e-04
Validation prc-auc = 0.292523
Epoch 295
Validation prc-auc = 0.284702
Epoch 296
Validation prc-auc = 0.274890
Epoch 297
Validation prc-auc = 0.295224
Epoch 298
Validation prc-auc = 0.306963
Epoch 299
Loss = 6.0038e-02, PNorm = 45.5413, GNorm = 1.7317, lr_0 = 6.0621e-04
Validation prc-auc = 0.299328
Model 0 best validation prc-auc = 0.457335 on epoch 9
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.546564
Ensemble test prc-auc = 0.546564
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.268269
Epoch 1
Validation prc-auc = 0.380599
Epoch 2
Validation prc-auc = 0.408744
Epoch 3
Validation prc-auc = 0.353709
Epoch 4
Loss = 6.7480e-01, PNorm = 42.3302, GNorm = 10.4082, lr_0 = 6.5000e-04
Validation prc-auc = 0.434853
Epoch 5
Validation prc-auc = 0.370455
Epoch 6
Validation prc-auc = 0.125356
Epoch 7
Validation prc-auc = 0.173539
Epoch 8
Validation prc-auc = 0.204450
Epoch 9
Loss = 6.2783e-01, PNorm = 42.4220, GNorm = 6.9970, lr_0 = 9.9743e-04
Validation prc-auc = 0.387683
Epoch 10
Validation prc-auc = 0.386042
Epoch 11
Validation prc-auc = 0.376837
Epoch 12
Validation prc-auc = 0.366936
Epoch 13
Validation prc-auc = 0.386203
Epoch 14
Loss = 4.5925e-01, PNorm = 42.5353, GNorm = 8.4331, lr_0 = 9.8890e-04
Validation prc-auc = 0.338174
Epoch 15
Validation prc-auc = 0.291793
Epoch 16
Validation prc-auc = 0.413122
Epoch 17
Validation prc-auc = 0.400583
Epoch 18
Validation prc-auc = 0.345905
Epoch 19
Loss = 3.8949e-01, PNorm = 42.6316, GNorm = 3.9236, lr_0 = 9.8045e-04
Validation prc-auc = 0.339053
Epoch 20
Validation prc-auc = 0.332715
Epoch 21
Validation prc-auc = 0.210088
Epoch 22
Validation prc-auc = 0.339679
Epoch 23
Validation prc-auc = 0.342513
Epoch 24
Loss = 3.2857e-01, PNorm = 42.7194, GNorm = 3.0506, lr_0 = 9.7207e-04
Validation prc-auc = 0.328413
Epoch 25
Validation prc-auc = 0.345814
Epoch 26
Validation prc-auc = 0.345838
Epoch 27
Validation prc-auc = 0.337720
Epoch 28
Validation prc-auc = 0.306649
Epoch 29
Loss = 3.4506e-01, PNorm = 42.8038, GNorm = 2.0012, lr_0 = 9.6376e-04
Validation prc-auc = 0.280221
Epoch 30
Validation prc-auc = 0.257075
Epoch 31
Validation prc-auc = 0.270056
Epoch 32
Validation prc-auc = 0.280314
Epoch 33
Validation prc-auc = 0.256814
Epoch 34
Loss = 3.5582e-01, PNorm = 42.8920, GNorm = 2.9954, lr_0 = 9.5552e-04
Validation prc-auc = 0.251772
Epoch 35
Validation prc-auc = 0.280668
Epoch 36
Validation prc-auc = 0.271785
Epoch 37
Validation prc-auc = 0.254522
Epoch 38
Validation prc-auc = 0.259346
Epoch 39
Loss = 3.3496e-01, PNorm = 42.9701, GNorm = 6.7039, lr_0 = 9.4735e-04
Validation prc-auc = 0.233910
Epoch 40
Validation prc-auc = 0.274757
Epoch 41
Validation prc-auc = 0.310255
Epoch 42
Validation prc-auc = 0.303722
Epoch 43
Validation prc-auc = 0.289064
Epoch 44
Loss = 2.6331e-01, PNorm = 43.0494, GNorm = 5.2967, lr_0 = 9.3925e-04
Validation prc-auc = 0.251511
Epoch 45
Validation prc-auc = 0.262503
Epoch 46
Validation prc-auc = 0.295404
Epoch 47
Validation prc-auc = 0.300466
Epoch 48
Validation prc-auc = 0.297587
Epoch 49
Loss = 2.1580e-01, PNorm = 43.1329, GNorm = 3.2008, lr_0 = 9.3122e-04
Validation prc-auc = 0.299620
Epoch 50
Validation prc-auc = 0.282729
Epoch 51
Validation prc-auc = 0.323746
Epoch 52
Validation prc-auc = 0.217560
Epoch 53
Validation prc-auc = 0.324871
Epoch 54
Loss = 2.2362e-01, PNorm = 43.2085, GNorm = 8.2371, lr_0 = 9.2326e-04
Validation prc-auc = 0.300638
Epoch 55
Validation prc-auc = 0.302395
Epoch 56
Validation prc-auc = 0.295568
Epoch 57
Validation prc-auc = 0.276191
Epoch 58
Validation prc-auc = 0.217483
Epoch 59
Loss = 1.6535e-01, PNorm = 43.2807, GNorm = 1.4007, lr_0 = 9.1537e-04
Validation prc-auc = 0.199813
Epoch 60
Validation prc-auc = 0.271278
Epoch 61
Validation prc-auc = 0.315297
Epoch 62
Validation prc-auc = 0.307468
Epoch 63
Validation prc-auc = 0.308829
Epoch 64
Loss = 1.8301e-01, PNorm = 43.3453, GNorm = 3.3925, lr_0 = 9.0754e-04
Validation prc-auc = 0.311329
Epoch 65
Validation prc-auc = 0.358657
Epoch 66
Validation prc-auc = 0.358008
Epoch 67
Validation prc-auc = 0.289521
Epoch 68
Validation prc-auc = 0.292684
Epoch 69
Loss = 2.4970e-01, PNorm = 43.4114, GNorm = 3.2581, lr_0 = 8.9978e-04
Validation prc-auc = 0.277065
Epoch 70
Validation prc-auc = 0.184024
Epoch 71
Validation prc-auc = 0.200990
Epoch 72
Validation prc-auc = 0.269541
Epoch 73
Validation prc-auc = 0.279123
Epoch 74
Loss = 1.0369e-01, PNorm = 43.4815, GNorm = 1.3549, lr_0 = 8.9209e-04
Validation prc-auc = 0.291569
Epoch 75
Validation prc-auc = 0.288371
Epoch 76
Validation prc-auc = 0.285421
Epoch 77
Validation prc-auc = 0.294729
Epoch 78
Validation prc-auc = 0.247460
Epoch 79
Loss = 1.4804e-01, PNorm = 43.5423, GNorm = 2.3314, lr_0 = 8.8447e-04
Validation prc-auc = 0.248607
Epoch 80
Validation prc-auc = 0.287468
Epoch 81
Validation prc-auc = 0.294990
Epoch 82
Validation prc-auc = 0.306287
Epoch 83
Validation prc-auc = 0.306067
Epoch 84
Loss = 2.3792e-01, PNorm = 43.6048, GNorm = 4.2394, lr_0 = 8.7691e-04
Validation prc-auc = 0.258811
Epoch 85
Validation prc-auc = 0.213067
Epoch 86
Validation prc-auc = 0.214444
Epoch 87
Validation prc-auc = 0.241382
Epoch 88
Validation prc-auc = 0.333637
Epoch 89
Loss = 2.0209e-01, PNorm = 43.6755, GNorm = 1.5596, lr_0 = 8.6941e-04
Validation prc-auc = 0.333391
Epoch 90
Validation prc-auc = 0.331187
Epoch 91
Validation prc-auc = 0.341005
Epoch 92
Validation prc-auc = 0.322914
Epoch 93
Validation prc-auc = 0.306327
Epoch 94
Loss = 1.9775e-01, PNorm = 43.7403, GNorm = 3.8546, lr_0 = 8.6198e-04
Validation prc-auc = 0.291709
Epoch 95
Validation prc-auc = 0.276997
Epoch 96
Validation prc-auc = 0.292888
Epoch 97
Validation prc-auc = 0.314648
Epoch 98
Validation prc-auc = 0.349091
Epoch 99
Loss = 1.5647e-01, PNorm = 43.7997, GNorm = 1.8253, lr_0 = 8.5461e-04
Validation prc-auc = 0.343142
Epoch 100
Validation prc-auc = 0.298798
Epoch 101
Validation prc-auc = 0.296340
Epoch 102
Validation prc-auc = 0.249809
Epoch 103
Validation prc-auc = 0.251759
Epoch 104
Loss = 1.8651e-01, PNorm = 43.8602, GNorm = 3.3935, lr_0 = 8.4730e-04
Validation prc-auc = 0.247132
Epoch 105
Validation prc-auc = 0.322532
Epoch 106
Validation prc-auc = 0.278519
Epoch 107
Validation prc-auc = 0.222429
Epoch 108
Validation prc-auc = 0.212146
Epoch 109
Loss = 1.2681e-01, PNorm = 43.9170, GNorm = 1.3167, lr_0 = 8.4006e-04
Validation prc-auc = 0.221839
Epoch 110
Validation prc-auc = 0.312822
Epoch 111
Validation prc-auc = 0.349530
Epoch 112
Validation prc-auc = 0.345568
Epoch 113
Validation prc-auc = 0.333869
Epoch 114
Loss = 4.1035e-01, PNorm = 43.9774, GNorm = 3.4337, lr_0 = 8.3288e-04
Validation prc-auc = 0.320361
Epoch 115
Validation prc-auc = 0.311355
Epoch 116
Validation prc-auc = 0.177160
Epoch 117
Validation prc-auc = 0.142607
Epoch 118
Validation prc-auc = 0.172720
Epoch 119
Loss = 1.4924e-01, PNorm = 44.0404, GNorm = 3.1282, lr_0 = 8.2576e-04
Validation prc-auc = 0.206468
Epoch 120
Validation prc-auc = 0.215769
Epoch 121
Validation prc-auc = 0.192862
Epoch 122
Validation prc-auc = 0.185168
Epoch 123
Validation prc-auc = 0.188085
Epoch 124
Loss = 1.9007e-01, PNorm = 44.0964, GNorm = 3.8941, lr_0 = 8.1870e-04
Validation prc-auc = 0.195759
Epoch 125
Validation prc-auc = 0.214039
Epoch 126
Validation prc-auc = 0.237985
Epoch 127
Validation prc-auc = 0.237379
Epoch 128
Validation prc-auc = 0.274584
Epoch 129
Loss = 1.1994e-01, PNorm = 44.1600, GNorm = 2.2540, lr_0 = 8.1170e-04
Validation prc-auc = 0.172311
Epoch 130
Validation prc-auc = 0.162560
Epoch 131
Validation prc-auc = 0.236493
Epoch 132
Validation prc-auc = 0.333842
Epoch 133
Validation prc-auc = 0.309332
Epoch 134
Loss = 6.2357e-02, PNorm = 44.2190, GNorm = 0.8077, lr_0 = 8.0476e-04
Validation prc-auc = 0.260148
Epoch 135
Validation prc-auc = 0.280215
Epoch 136
Validation prc-auc = 0.268618
Epoch 137
Validation prc-auc = 0.230838
Epoch 138
Validation prc-auc = 0.197161
Epoch 139
Loss = 9.6084e-02, PNorm = 44.2766, GNorm = 1.8920, lr_0 = 7.9788e-04
Validation prc-auc = 0.156179
Epoch 140
Validation prc-auc = 0.138095
Epoch 141
Validation prc-auc = 0.140322
Epoch 142
Validation prc-auc = 0.196756
Epoch 143
Validation prc-auc = 0.203149
Epoch 144
Loss = 1.8176e-01, PNorm = 44.3283, GNorm = 5.0337, lr_0 = 7.9106e-04
Validation prc-auc = 0.173721
Epoch 145
Validation prc-auc = 0.138615
Epoch 146
Validation prc-auc = 0.155289
Epoch 147
Validation prc-auc = 0.218086
Epoch 148
Validation prc-auc = 0.245751
Epoch 149
Loss = 1.5542e-01, PNorm = 44.3852, GNorm = 2.2630, lr_0 = 7.8430e-04
Validation prc-auc = 0.253407
Epoch 150
Validation prc-auc = 0.266026
Epoch 151
Validation prc-auc = 0.255168
Epoch 152
Validation prc-auc = 0.300184
Epoch 153
Validation prc-auc = 0.304456
Epoch 154
Loss = 7.9250e-02, PNorm = 44.4376, GNorm = 1.1956, lr_0 = 7.7759e-04
Validation prc-auc = 0.308318
Epoch 155
Validation prc-auc = 0.320719
Epoch 156
Validation prc-auc = 0.324307
Epoch 157
Validation prc-auc = 0.330292
Epoch 158
Validation prc-auc = 0.335049
Epoch 159
Loss = 1.2699e-01, PNorm = 44.4859, GNorm = 2.2545, lr_0 = 7.7095e-04
Validation prc-auc = 0.325869
Epoch 160
Validation prc-auc = 0.309646
Epoch 161
Validation prc-auc = 0.291795
Epoch 162
Validation prc-auc = 0.270138
Epoch 163
Validation prc-auc = 0.279735
Epoch 164
Loss = 8.7298e-02, PNorm = 44.5327, GNorm = 3.5379, lr_0 = 7.6436e-04
Validation prc-auc = 0.291292
Epoch 165
Validation prc-auc = 0.318433
Epoch 166
Validation prc-auc = 0.324051
Epoch 167
Validation prc-auc = 0.345716
Epoch 168
Validation prc-auc = 0.333840
Epoch 169
Loss = 1.0265e-01, PNorm = 44.5767, GNorm = 1.9138, lr_0 = 7.5782e-04
Validation prc-auc = 0.360641
Epoch 170
Validation prc-auc = 0.369268
Epoch 171
Validation prc-auc = 0.335870
Epoch 172
Validation prc-auc = 0.326672
Epoch 173
Validation prc-auc = 0.319953
Epoch 174
Loss = 4.4403e-02, PNorm = 44.6190, GNorm = 1.1044, lr_0 = 7.5134e-04
Validation prc-auc = 0.312940
Epoch 175
Validation prc-auc = 0.275213
Epoch 176
Validation prc-auc = 0.275901
Epoch 177
Validation prc-auc = 0.275505
Epoch 178
Validation prc-auc = 0.308421
Epoch 179
Loss = 9.6969e-02, PNorm = 44.6604, GNorm = 0.7946, lr_0 = 7.4492e-04
Validation prc-auc = 0.317341
Epoch 180
Validation prc-auc = 0.320831
Epoch 181
Validation prc-auc = 0.280859
Epoch 182
Validation prc-auc = 0.225592
Epoch 183
Validation prc-auc = 0.204818
Epoch 184
Loss = 1.2643e-01, PNorm = 44.7028, GNorm = 2.5339, lr_0 = 7.3855e-04
Validation prc-auc = 0.222314
Epoch 185
Validation prc-auc = 0.295126
Epoch 186
Validation prc-auc = 0.287908
Epoch 187
Validation prc-auc = 0.281211
Epoch 188
Validation prc-auc = 0.277558
Epoch 189
Loss = 1.4028e-01, PNorm = 44.7560, GNorm = 1.9788, lr_0 = 7.3224e-04
Validation prc-auc = 0.296522
Epoch 190
Validation prc-auc = 0.287178
Epoch 191
Validation prc-auc = 0.288769
Epoch 192
Validation prc-auc = 0.273181
Epoch 193
Validation prc-auc = 0.276930
Epoch 194
Loss = 4.5750e-02, PNorm = 44.8040, GNorm = 1.5333, lr_0 = 7.2598e-04
Validation prc-auc = 0.284562
Epoch 195
Validation prc-auc = 0.283850
Epoch 196
Validation prc-auc = 0.296267
Epoch 197
Validation prc-auc = 0.291310
Epoch 198
Validation prc-auc = 0.267964
Epoch 199
Loss = 1.3445e-01, PNorm = 44.8496, GNorm = 2.9276, lr_0 = 7.1977e-04
Validation prc-auc = 0.254749
Epoch 200
Validation prc-auc = 0.244871
Epoch 201
Validation prc-auc = 0.199907
Epoch 202
Validation prc-auc = 0.260342
Epoch 203
Validation prc-auc = 0.263945
Epoch 204
Loss = 1.2692e-01, PNorm = 44.8940, GNorm = 3.3998, lr_0 = 7.1362e-04
Validation prc-auc = 0.330066
Epoch 205
Validation prc-auc = 0.324462
Epoch 206
Validation prc-auc = 0.320368
Epoch 207
Validation prc-auc = 0.309105
Epoch 208
Validation prc-auc = 0.310418
Epoch 209
Loss = 1.2857e-01, PNorm = 44.9510, GNorm = 2.2959, lr_0 = 7.0752e-04
Validation prc-auc = 0.293773
Epoch 210
Validation prc-auc = 0.288425
Epoch 211
Validation prc-auc = 0.283015
Epoch 212
Validation prc-auc = 0.288003
Epoch 213
Validation prc-auc = 0.288098
Epoch 214
Loss = 1.4429e-01, PNorm = 45.0113, GNorm = 2.0693, lr_0 = 7.0147e-04
Validation prc-auc = 0.290174
Epoch 215
Validation prc-auc = 0.320630
Epoch 216
Validation prc-auc = 0.317435
Epoch 217
Validation prc-auc = 0.314701
Epoch 218
Validation prc-auc = 0.264623
Epoch 219
Loss = 6.8091e-02, PNorm = 45.0576, GNorm = 1.6603, lr_0 = 6.9548e-04
Validation prc-auc = 0.183773
Epoch 220
Validation prc-auc = 0.182087
Epoch 221
Validation prc-auc = 0.176889
Epoch 222
Validation prc-auc = 0.186487
Epoch 223
Validation prc-auc = 0.201746
Epoch 224
Loss = 8.1964e-02, PNorm = 45.1167, GNorm = 0.8201, lr_0 = 6.8953e-04
Validation prc-auc = 0.265475
Epoch 225
Validation prc-auc = 0.274468
Epoch 226
Validation prc-auc = 0.261715
Epoch 227
Validation prc-auc = 0.263246
Epoch 228
Validation prc-auc = 0.266648
Epoch 229
Loss = 9.3805e-02, PNorm = 45.1624, GNorm = 1.5998, lr_0 = 6.8364e-04
Validation prc-auc = 0.256389
Epoch 230
Validation prc-auc = 0.256401
Epoch 231
Validation prc-auc = 0.281425
Epoch 232
Validation prc-auc = 0.293643
Epoch 233
Validation prc-auc = 0.315984
Epoch 234
Loss = 6.0514e-02, PNorm = 45.2070, GNorm = 2.3192, lr_0 = 6.7779e-04
Validation prc-auc = 0.314992
Epoch 235
Validation prc-auc = 0.309308
Epoch 236
Validation prc-auc = 0.281850
Epoch 237
Validation prc-auc = 0.257408
Epoch 238
Validation prc-auc = 0.288315
Epoch 239
Loss = 9.0650e-02, PNorm = 45.2455, GNorm = 2.8258, lr_0 = 6.7200e-04
Validation prc-auc = 0.304453
Epoch 240
Validation prc-auc = 0.309768
Epoch 241
Validation prc-auc = 0.324930
Epoch 242
Validation prc-auc = 0.345181
Epoch 243
Validation prc-auc = 0.356408
Epoch 244
Loss = 3.4094e-02, PNorm = 45.2816, GNorm = 1.6289, lr_0 = 6.6625e-04
Validation prc-auc = 0.364955
Epoch 245
Validation prc-auc = 0.354035
Epoch 246
Validation prc-auc = 0.342285
Epoch 247
Validation prc-auc = 0.360642
Epoch 248
Validation prc-auc = 0.349147
Epoch 249
Loss = 9.1200e-02, PNorm = 45.3127, GNorm = 3.6085, lr_0 = 6.6056e-04
Validation prc-auc = 0.344325
Epoch 250
Validation prc-auc = 0.329017
Epoch 251
Validation prc-auc = 0.326531
Epoch 252
Validation prc-auc = 0.291436
Epoch 253
Validation prc-auc = 0.286079
Epoch 254
Loss = 3.5737e-02, PNorm = 45.3420, GNorm = 1.9326, lr_0 = 6.5491e-04
Validation prc-auc = 0.288723
Epoch 255
Validation prc-auc = 0.295081
Epoch 256
Validation prc-auc = 0.313291
Epoch 257
Validation prc-auc = 0.308388
Epoch 258
Validation prc-auc = 0.305297
Epoch 259
Loss = 4.3180e-02, PNorm = 45.3750, GNorm = 1.0485, lr_0 = 6.4931e-04
Validation prc-auc = 0.305223
Epoch 260
Validation prc-auc = 0.305070
Epoch 261
Validation prc-auc = 0.304662
Epoch 262
Validation prc-auc = 0.314161
Epoch 263
Validation prc-auc = 0.313674
Epoch 264
Loss = 8.9141e-02, PNorm = 45.4083, GNorm = 2.3999, lr_0 = 6.4376e-04
Validation prc-auc = 0.304436
Epoch 265
Validation prc-auc = 0.300470
Epoch 266
Validation prc-auc = 0.288852
Epoch 267
Validation prc-auc = 0.286034
Epoch 268
Validation prc-auc = 0.259025
Epoch 269
Loss = 6.4437e-02, PNorm = 45.4392, GNorm = 3.0948, lr_0 = 6.3826e-04
Validation prc-auc = 0.260830
Epoch 270
Validation prc-auc = 0.295599
Epoch 271
Validation prc-auc = 0.298818
Epoch 272
Validation prc-auc = 0.303218
Epoch 273
Validation prc-auc = 0.260504
Epoch 274
Loss = 3.7455e-02, PNorm = 45.4710, GNorm = 3.6868, lr_0 = 6.3280e-04
Validation prc-auc = 0.249215
Epoch 275
Validation prc-auc = 0.269176
Epoch 276
Validation prc-auc = 0.270548
Epoch 277
Validation prc-auc = 0.262642
Epoch 278
Validation prc-auc = 0.270970
Epoch 279
Loss = 5.5091e-02, PNorm = 45.4995, GNorm = 2.5404, lr_0 = 6.2739e-04
Validation prc-auc = 0.280833
Epoch 280
Validation prc-auc = 0.269771
Epoch 281
Validation prc-auc = 0.255687
Epoch 282
Validation prc-auc = 0.243584
Epoch 283
Validation prc-auc = 0.262642
Epoch 284
Loss = 5.3619e-02, PNorm = 45.5292, GNorm = 1.5847, lr_0 = 6.2203e-04
Validation prc-auc = 0.262517
Epoch 285
Validation prc-auc = 0.292802
Epoch 286
Validation prc-auc = 0.298513
Epoch 287
Validation prc-auc = 0.300121
Epoch 288
Validation prc-auc = 0.321857
Epoch 289
Loss = 6.3125e-02, PNorm = 45.5621, GNorm = 0.5628, lr_0 = 6.1671e-04
Validation prc-auc = 0.299128
Epoch 290
Validation prc-auc = 0.294738
Epoch 291
Validation prc-auc = 0.278703
Epoch 292
Validation prc-auc = 0.274489
Epoch 293
Validation prc-auc = 0.294165
Epoch 294
Loss = 8.9144e-02, PNorm = 45.5912, GNorm = 6.2984, lr_0 = 6.1144e-04
Validation prc-auc = 0.292836
Epoch 295
Validation prc-auc = 0.303883
Epoch 296
Validation prc-auc = 0.299879
Epoch 297
Validation prc-auc = 0.305544
Epoch 298
Validation prc-auc = 0.322744
Epoch 299
Loss = 2.0138e-02, PNorm = 45.6263, GNorm = 1.3214, lr_0 = 6.0621e-04
Validation prc-auc = 0.341517
Model 0 best validation prc-auc = 0.434853 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.476744
Ensemble test prc-auc = 0.476744
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.1, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.1, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.085489
Epoch 1
Validation prc-auc = 0.168970
Epoch 2
Validation prc-auc = 0.379223
Epoch 3
Validation prc-auc = 0.146808
Epoch 4
Loss = 7.3368e-01, PNorm = 42.3305, GNorm = 10.1717, lr_0 = 6.5000e-04
Validation prc-auc = 0.216232
Epoch 5
Validation prc-auc = 0.164454
Epoch 6
Validation prc-auc = 0.135974
Epoch 7
Validation prc-auc = 0.203681
Epoch 8
Validation prc-auc = 0.166478
Epoch 9
Loss = 5.7930e-01, PNorm = 42.4233, GNorm = 11.2834, lr_0 = 9.9743e-04
Validation prc-auc = 0.169077
Epoch 10
Validation prc-auc = 0.395488
Epoch 11
Validation prc-auc = 0.223069
Epoch 12
Validation prc-auc = 0.158165
Epoch 13
Validation prc-auc = 0.146326
Epoch 14
Loss = 3.5158e-01, PNorm = 42.5352, GNorm = 2.1214, lr_0 = 9.8890e-04
Validation prc-auc = 0.131790
Epoch 15
Validation prc-auc = 0.179867
Epoch 16
Validation prc-auc = 0.380718
Epoch 17
Validation prc-auc = 0.376112
Epoch 18
Validation prc-auc = 0.331112
Epoch 19
Loss = 4.2798e-01, PNorm = 42.6318, GNorm = 2.5417, lr_0 = 9.8045e-04
Validation prc-auc = 0.149251
Epoch 20
Validation prc-auc = 0.190764
Epoch 21
Validation prc-auc = 0.228990
Epoch 22
Validation prc-auc = 0.344313
Epoch 23
Validation prc-auc = 0.353632
Epoch 24
Loss = 3.2716e-01, PNorm = 42.7284, GNorm = 2.0913, lr_0 = 9.7207e-04
Validation prc-auc = 0.330464
Epoch 25
Validation prc-auc = 0.311417
Epoch 26
Validation prc-auc = 0.288805
Epoch 27
Validation prc-auc = 0.226517
Epoch 28
Validation prc-auc = 0.264574
Epoch 29
Loss = 3.2516e-01, PNorm = 42.8263, GNorm = 3.3860, lr_0 = 9.6376e-04
Validation prc-auc = 0.281799
Epoch 30
Validation prc-auc = 0.300486
Epoch 31
Validation prc-auc = 0.302146
Epoch 32
Validation prc-auc = 0.319243
Epoch 33
Validation prc-auc = 0.318925
Epoch 34
Loss = 2.7904e-01, PNorm = 42.9157, GNorm = 5.7851, lr_0 = 9.5552e-04
Validation prc-auc = 0.309823
Epoch 35
Validation prc-auc = 0.255035
Epoch 36
Validation prc-auc = 0.259319
Epoch 37
Validation prc-auc = 0.230745
Epoch 38
Validation prc-auc = 0.297356
Epoch 39
Loss = 3.7959e-01, PNorm = 42.9985, GNorm = 6.5249, lr_0 = 9.4735e-04
Validation prc-auc = 0.256150
Epoch 40
Validation prc-auc = 0.244905
Epoch 41
Validation prc-auc = 0.232931
Epoch 42
Validation prc-auc = 0.186691
Epoch 43
Validation prc-auc = 0.218141
Epoch 44
Loss = 3.8701e-01, PNorm = 43.0701, GNorm = 8.8757, lr_0 = 9.3925e-04
Validation prc-auc = 0.270515
Epoch 45
Validation prc-auc = 0.318888
Epoch 46
Validation prc-auc = 0.318833
Epoch 47
Validation prc-auc = 0.316659
Epoch 48
Validation prc-auc = 0.164510
Epoch 49
Loss = 2.1267e-01, PNorm = 43.1445, GNorm = 2.4096, lr_0 = 9.3122e-04
Validation prc-auc = 0.144712
Epoch 50
Validation prc-auc = 0.177200
Epoch 51
Validation prc-auc = 0.331396
Epoch 52
Validation prc-auc = 0.322831
Epoch 53
Validation prc-auc = 0.315334
Epoch 54
Loss = 1.7156e-01, PNorm = 43.2270, GNorm = 2.4223, lr_0 = 9.2326e-04
Validation prc-auc = 0.278224
Epoch 55
Validation prc-auc = 0.245044
Epoch 56
Validation prc-auc = 0.247331
Epoch 57
Validation prc-auc = 0.249134
Epoch 58
Validation prc-auc = 0.244164
Epoch 59
Loss = 1.5405e-01, PNorm = 43.3057, GNorm = 2.9010, lr_0 = 9.1537e-04
Validation prc-auc = 0.233351
Epoch 60
Validation prc-auc = 0.233846
Epoch 61
Validation prc-auc = 0.221087
Epoch 62
Validation prc-auc = 0.208188
Epoch 63
Validation prc-auc = 0.250574
Epoch 64
Loss = 2.7544e-01, PNorm = 43.3769, GNorm = 4.1211, lr_0 = 9.0754e-04
Validation prc-auc = 0.258792
Epoch 65
Validation prc-auc = 0.235852
Epoch 66
Validation prc-auc = 0.256061
Epoch 67
Validation prc-auc = 0.260706
Epoch 68
Validation prc-auc = 0.267736
Epoch 69
Loss = 2.8398e-01, PNorm = 43.4439, GNorm = 6.2715, lr_0 = 8.9978e-04
Validation prc-auc = 0.276782
Epoch 70
Validation prc-auc = 0.253684
Epoch 71
Validation prc-auc = 0.247992
Epoch 72
Validation prc-auc = 0.262017
Epoch 73
Validation prc-auc = 0.297737
Epoch 74
Loss = 2.0559e-01, PNorm = 43.5088, GNorm = 2.5908, lr_0 = 8.9209e-04
Validation prc-auc = 0.318228
Epoch 75
Validation prc-auc = 0.328073
Epoch 76
Validation prc-auc = 0.321222
Epoch 77
Validation prc-auc = 0.338918
Epoch 78
Validation prc-auc = 0.296504
Epoch 79
Loss = 3.5692e-01, PNorm = 43.5714, GNorm = 6.7312, lr_0 = 8.8447e-04
Validation prc-auc = 0.295601
Epoch 80
Validation prc-auc = 0.345612
Epoch 81
Validation prc-auc = 0.293686
Epoch 82
Validation prc-auc = 0.341245
Epoch 83
Validation prc-auc = 0.335294
Epoch 84
Loss = 1.5766e-01, PNorm = 43.6340, GNorm = 2.1199, lr_0 = 8.7691e-04
Validation prc-auc = 0.327186
Epoch 85
Validation prc-auc = 0.286430
Epoch 86
Validation prc-auc = 0.229038
Epoch 87
Validation prc-auc = 0.271558
Epoch 88
Validation prc-auc = 0.280401
Epoch 89
Loss = 1.3302e-01, PNorm = 43.6919, GNorm = 3.0272, lr_0 = 8.6941e-04
Validation prc-auc = 0.267215
Epoch 90
Validation prc-auc = 0.248136
Epoch 91
Validation prc-auc = 0.297905
Epoch 92
Validation prc-auc = 0.292741
Epoch 93
Validation prc-auc = 0.307857
Epoch 94
Loss = 1.7705e-01, PNorm = 43.7493, GNorm = 2.3910, lr_0 = 8.6198e-04
Validation prc-auc = 0.324984
Epoch 95
Validation prc-auc = 0.317292
Epoch 96
Validation prc-auc = 0.294748
Epoch 97
Validation prc-auc = 0.257579
Epoch 98
Validation prc-auc = 0.188630
Epoch 99
Loss = 1.0014e-01, PNorm = 43.8081, GNorm = 2.1612, lr_0 = 8.5461e-04
Validation prc-auc = 0.206658
Epoch 100
Validation prc-auc = 0.220776
Epoch 101
Validation prc-auc = 0.221615
Epoch 102
Validation prc-auc = 0.301038
Epoch 103
Validation prc-auc = 0.304839
Epoch 104
Loss = 1.6220e-01, PNorm = 43.8611, GNorm = 2.4079, lr_0 = 8.4730e-04
Validation prc-auc = 0.236654
Epoch 105
Validation prc-auc = 0.222678
Epoch 106
Validation prc-auc = 0.214346
Epoch 107
Validation prc-auc = 0.253834
Epoch 108
Validation prc-auc = 0.253843
Epoch 109
Loss = 2.0570e-01, PNorm = 43.9158, GNorm = 3.6733, lr_0 = 8.4006e-04
Validation prc-auc = 0.292121
Epoch 110
Validation prc-auc = 0.305980
Epoch 111
Validation prc-auc = 0.297440
Epoch 112
Validation prc-auc = 0.234691
Epoch 113
Validation prc-auc = 0.223565
Epoch 114
Loss = 1.5863e-01, PNorm = 43.9704, GNorm = 2.9745, lr_0 = 8.3288e-04
Validation prc-auc = 0.255863
Epoch 115
Validation prc-auc = 0.331186
Epoch 116
Validation prc-auc = 0.351088
Epoch 117
Validation prc-auc = 0.335230
Epoch 118
Validation prc-auc = 0.357626
Epoch 119
Loss = 9.6765e-02, PNorm = 44.0249, GNorm = 2.7545, lr_0 = 8.2576e-04
Validation prc-auc = 0.368107
Epoch 120
Validation prc-auc = 0.331366
Epoch 121
Validation prc-auc = 0.298732
Epoch 122
Validation prc-auc = 0.284617
Epoch 123
Validation prc-auc = 0.280343
Epoch 124
Loss = 1.2155e-01, PNorm = 44.0706, GNorm = 2.7858, lr_0 = 8.1870e-04
Validation prc-auc = 0.279572
Epoch 125
Validation prc-auc = 0.287750
Epoch 126
Validation prc-auc = 0.283611
Epoch 127
Validation prc-auc = 0.232184
Epoch 128
Validation prc-auc = 0.222504
Epoch 129
Loss = 9.1405e-02, PNorm = 44.1215, GNorm = 2.3460, lr_0 = 8.1170e-04
Validation prc-auc = 0.221678
Epoch 130
Validation prc-auc = 0.224450
Epoch 131
Validation prc-auc = 0.227290
Epoch 132
Validation prc-auc = 0.210143
Epoch 133
Validation prc-auc = 0.165543
Epoch 134
Loss = 2.7930e-01, PNorm = 44.1736, GNorm = 7.6365, lr_0 = 8.0476e-04
Validation prc-auc = 0.234237
Epoch 135
Validation prc-auc = 0.301519
Epoch 136
Validation prc-auc = 0.304313
Epoch 137
Validation prc-auc = 0.289249
Epoch 138
Validation prc-auc = 0.285845
Epoch 139
Loss = 1.2974e-01, PNorm = 44.2348, GNorm = 1.7230, lr_0 = 7.9788e-04
Validation prc-auc = 0.275574
Epoch 140
Validation prc-auc = 0.276105
Epoch 141
Validation prc-auc = 0.267275
Epoch 142
Validation prc-auc = 0.184011
Epoch 143
Validation prc-auc = 0.287264
Epoch 144
Loss = 1.3053e-01, PNorm = 44.3010, GNorm = 1.9063, lr_0 = 7.9106e-04
Validation prc-auc = 0.335603
Epoch 145
Validation prc-auc = 0.343901
Epoch 146
Validation prc-auc = 0.344551
Epoch 147
Validation prc-auc = 0.327268
Epoch 148
Validation prc-auc = 0.324410
Epoch 149
Loss = 1.6137e-01, PNorm = 44.3694, GNorm = 1.4247, lr_0 = 7.8430e-04
Validation prc-auc = 0.310091
Epoch 150
Validation prc-auc = 0.302995
Epoch 151
Validation prc-auc = 0.327453
Epoch 152
Validation prc-auc = 0.301048
Epoch 153
Validation prc-auc = 0.307048
Epoch 154
Loss = 1.2349e-01, PNorm = 44.4426, GNorm = 1.6282, lr_0 = 7.7759e-04
Validation prc-auc = 0.320869
Epoch 155
Validation prc-auc = 0.303701
Epoch 156
Validation prc-auc = 0.295061
Epoch 157
Validation prc-auc = 0.295447
Epoch 158
Validation prc-auc = 0.308336
Epoch 159
Loss = 1.1273e-01, PNorm = 44.5016, GNorm = 2.9741, lr_0 = 7.7095e-04
Validation prc-auc = 0.308252
Epoch 160
Validation prc-auc = 0.312855
Epoch 161
Validation prc-auc = 0.323827
Epoch 162
Validation prc-auc = 0.338761
Epoch 163
Validation prc-auc = 0.330487
Epoch 164
Loss = 5.2892e-02, PNorm = 44.5505, GNorm = 1.2245, lr_0 = 7.6436e-04
Validation prc-auc = 0.305426
Epoch 165
Validation prc-auc = 0.296381
Epoch 166
Validation prc-auc = 0.268065
Epoch 167
Validation prc-auc = 0.271739
Epoch 168
Validation prc-auc = 0.293655
Epoch 169
Loss = 8.2510e-02, PNorm = 44.5913, GNorm = 1.3492, lr_0 = 7.5782e-04
Validation prc-auc = 0.310211
Epoch 170
Validation prc-auc = 0.263113
Epoch 171
Validation prc-auc = 0.301156
Epoch 172
Validation prc-auc = 0.252521
Epoch 173
Validation prc-auc = 0.250268
Epoch 174
Loss = 1.1254e-01, PNorm = 44.6294, GNorm = 3.3075, lr_0 = 7.5134e-04
Validation prc-auc = 0.259836
Epoch 175
Validation prc-auc = 0.266728
Epoch 176
Validation prc-auc = 0.279136
Epoch 177
Validation prc-auc = 0.289760
Epoch 178
Validation prc-auc = 0.295081
Epoch 179
Loss = 1.6727e-01, PNorm = 44.6744, GNorm = 3.2568, lr_0 = 7.4492e-04
Validation prc-auc = 0.304295
Epoch 180
Validation prc-auc = 0.296118
Epoch 181
Validation prc-auc = 0.280285
Epoch 182
Validation prc-auc = 0.278250
Epoch 183
Validation prc-auc = 0.267868
Epoch 184
Loss = 1.2852e-01, PNorm = 44.7213, GNorm = 3.3775, lr_0 = 7.3855e-04
Validation prc-auc = 0.255789
Epoch 185
Validation prc-auc = 0.213668
Epoch 186
Validation prc-auc = 0.237325
Epoch 187
Validation prc-auc = 0.239286
Epoch 188
Validation prc-auc = 0.281905
Epoch 189
Loss = 5.2952e-02, PNorm = 44.7653, GNorm = 1.2141, lr_0 = 7.3224e-04
Validation prc-auc = 0.275842
Epoch 190
Validation prc-auc = 0.265218
Epoch 191
Validation prc-auc = 0.275336
Epoch 192
Validation prc-auc = 0.286622
Epoch 193
Validation prc-auc = 0.292009
Epoch 194
Loss = 8.2535e-02, PNorm = 44.8039, GNorm = 2.2582, lr_0 = 7.2598e-04
Validation prc-auc = 0.282076
Epoch 195
Validation prc-auc = 0.258216
Epoch 196
Validation prc-auc = 0.264012
Epoch 197
Validation prc-auc = 0.257282
Epoch 198
Validation prc-auc = 0.263180
Epoch 199
Loss = 1.5752e-01, PNorm = 44.8446, GNorm = 3.1409, lr_0 = 7.1977e-04
Validation prc-auc = 0.257141
Epoch 200
Validation prc-auc = 0.248326
Epoch 201
Validation prc-auc = 0.239839
Epoch 202
Validation prc-auc = 0.251512
Epoch 203
Validation prc-auc = 0.269606
Epoch 204
Loss = 1.7211e-01, PNorm = 44.8843, GNorm = 2.3707, lr_0 = 7.1362e-04
Validation prc-auc = 0.307932
Epoch 205
Validation prc-auc = 0.313731
Epoch 206
Validation prc-auc = 0.308370
Epoch 207
Validation prc-auc = 0.297236
Epoch 208
Validation prc-auc = 0.280418
Epoch 209
Loss = 1.1333e-01, PNorm = 44.9218, GNorm = 1.2241, lr_0 = 7.0752e-04
Validation prc-auc = 0.258472
Epoch 210
Validation prc-auc = 0.254989
Epoch 211
Validation prc-auc = 0.313772
Epoch 212
Validation prc-auc = 0.293067
Epoch 213
Validation prc-auc = 0.286462
Epoch 214
Loss = 1.1013e-01, PNorm = 44.9572, GNorm = 2.5090, lr_0 = 7.0147e-04
Validation prc-auc = 0.266874
Epoch 215
Validation prc-auc = 0.260769
Epoch 216
Validation prc-auc = 0.185696
Epoch 217
Validation prc-auc = 0.182626
Epoch 218
Validation prc-auc = 0.210030
Epoch 219
Loss = 4.7122e-02, PNorm = 44.9969, GNorm = 2.1837, lr_0 = 6.9548e-04
Validation prc-auc = 0.279748
Epoch 220
Validation prc-auc = 0.297143
Epoch 221
Validation prc-auc = 0.356675
Epoch 222
Validation prc-auc = 0.359143
Epoch 223
Validation prc-auc = 0.340851
Epoch 224
Loss = 5.6697e-02, PNorm = 45.0381, GNorm = 1.3006, lr_0 = 6.8953e-04
Validation prc-auc = 0.316222
Epoch 225
Validation prc-auc = 0.278621
Epoch 226
Validation prc-auc = 0.257772
Epoch 227
Validation prc-auc = 0.255852
Epoch 228
Validation prc-auc = 0.260299
Epoch 229
Loss = 1.0507e-01, PNorm = 45.0815, GNorm = 4.9105, lr_0 = 6.8364e-04
Validation prc-auc = 0.285860
Epoch 230
Validation prc-auc = 0.306841
Epoch 231
Validation prc-auc = 0.330192
Epoch 232
Validation prc-auc = 0.325326
Epoch 233
Validation prc-auc = 0.272461
Epoch 234
Loss = 1.0014e-01, PNorm = 45.1258, GNorm = 2.2499, lr_0 = 6.7779e-04
Validation prc-auc = 0.255749
Epoch 235
Validation prc-auc = 0.247452
Epoch 236
Validation prc-auc = 0.243404
Epoch 237
Validation prc-auc = 0.259169
Epoch 238
Validation prc-auc = 0.309263
Epoch 239
Loss = 6.6294e-02, PNorm = 45.1685, GNorm = 1.8738, lr_0 = 6.7200e-04
Validation prc-auc = 0.322809
Epoch 240
Validation prc-auc = 0.323879
Epoch 241
Validation prc-auc = 0.325552
Epoch 242
Validation prc-auc = 0.317748
Epoch 243
Validation prc-auc = 0.278659
Epoch 244
Loss = 1.1405e-01, PNorm = 45.2010, GNorm = 2.6502, lr_0 = 6.6625e-04
Validation prc-auc = 0.271758
Epoch 245
Validation prc-auc = 0.250032
Epoch 246
Validation prc-auc = 0.238094
Epoch 247
Validation prc-auc = 0.249956
Epoch 248
Validation prc-auc = 0.263978
Epoch 249
Loss = 9.2395e-02, PNorm = 45.2345, GNorm = 1.4777, lr_0 = 6.6056e-04
Validation prc-auc = 0.280562
Epoch 250
Validation prc-auc = 0.279182
Epoch 251
Validation prc-auc = 0.267156
Epoch 252
Validation prc-auc = 0.255742
Epoch 253
Validation prc-auc = 0.247253
Epoch 254
Loss = 6.7019e-02, PNorm = 45.2704, GNorm = 1.5751, lr_0 = 6.5491e-04
Validation prc-auc = 0.261993
Epoch 255
Validation prc-auc = 0.292064
Epoch 256
Validation prc-auc = 0.312767
Epoch 257
Validation prc-auc = 0.321441
Epoch 258
Validation prc-auc = 0.295808
Epoch 259
Loss = 6.2045e-02, PNorm = 45.3056, GNorm = 0.8643, lr_0 = 6.4931e-04
Validation prc-auc = 0.271665
Epoch 260
Validation prc-auc = 0.266865
Epoch 261
Validation prc-auc = 0.263188
Epoch 262
Validation prc-auc = 0.245964
Epoch 263
Validation prc-auc = 0.241128
Epoch 264
Loss = 8.4983e-02, PNorm = 45.3409, GNorm = 2.2605, lr_0 = 6.4376e-04
Validation prc-auc = 0.253533
Epoch 265
Validation prc-auc = 0.273262
Epoch 266
Validation prc-auc = 0.281785
Epoch 267
Validation prc-auc = 0.296270
Epoch 268
Validation prc-auc = 0.308494
Epoch 269
Loss = 6.9453e-02, PNorm = 45.3791, GNorm = 2.4296, lr_0 = 6.3826e-04
Validation prc-auc = 0.281560
Epoch 270
Validation prc-auc = 0.262859
Epoch 271
Validation prc-auc = 0.246562
Epoch 272
Validation prc-auc = 0.243360
Epoch 273
Validation prc-auc = 0.244909
Epoch 274
Loss = 1.3258e-01, PNorm = 45.4208, GNorm = 2.7012, lr_0 = 6.3280e-04
Validation prc-auc = 0.273501
Epoch 275
Validation prc-auc = 0.279080
Epoch 276
Validation prc-auc = 0.266718
Epoch 277
Validation prc-auc = 0.263709
Epoch 278
Validation prc-auc = 0.263493
Epoch 279
Loss = 1.1173e-01, PNorm = 45.4585, GNorm = 3.8692, lr_0 = 6.2739e-04
Validation prc-auc = 0.263866
Epoch 280
Validation prc-auc = 0.249288
Epoch 281
Validation prc-auc = 0.237314
Epoch 282
Validation prc-auc = 0.238609
Epoch 283
Validation prc-auc = 0.240677
Epoch 284
Loss = 4.8618e-02, PNorm = 45.5019, GNorm = 1.8590, lr_0 = 6.2203e-04
Validation prc-auc = 0.265268
Epoch 285
Validation prc-auc = 0.266142
Epoch 286
Validation prc-auc = 0.259544
Epoch 287
Validation prc-auc = 0.262822
Epoch 288
Validation prc-auc = 0.271084
Epoch 289
Loss = 8.2779e-02, PNorm = 45.5680, GNorm = 3.4534, lr_0 = 6.1671e-04
Validation prc-auc = 0.287853
Epoch 290
Validation prc-auc = 0.291352
Epoch 291
Validation prc-auc = 0.267837
Epoch 292
Validation prc-auc = 0.252423
Epoch 293
Validation prc-auc = 0.242701
Epoch 294
Loss = 5.5550e-02, PNorm = 45.6209, GNorm = 1.3157, lr_0 = 6.1144e-04
Validation prc-auc = 0.179629
Epoch 295
Validation prc-auc = 0.182330
Epoch 296
Validation prc-auc = 0.191796
Epoch 297
Validation prc-auc = 0.259209
Epoch 298
Validation prc-auc = 0.271150
Epoch 299
Loss = 7.3248e-02, PNorm = 45.6592, GNorm = 2.2036, lr_0 = 6.0621e-04
Validation prc-auc = 0.282708
Model 0 best validation prc-auc = 0.395488 on epoch 10
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.551483
Ensemble test prc-auc = 0.551483
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.494935
	Seed 1 ==> test prc-auc = 0.562228
	Seed 2 ==> test prc-auc = 0.356582
	Seed 3 ==> test prc-auc = 0.372415
	Seed 4 ==> test prc-auc = 0.474073
	Seed 5 ==> test prc-auc = 0.522964
	Seed 6 ==> test prc-auc = 0.441162
	Seed 7 ==> test prc-auc = 0.546564
	Seed 8 ==> test prc-auc = 0.476744
	Seed 9 ==> test prc-auc = 0.551483
Overall test prc-auc = 0.479915 +/- 0.068361
Elapsed time = 0:03:39
